ChemSpider 2D Image | Trifluorotoluene | C7H5F3

Trifluorotoluene

  • Molecular FormulaC7H5F3
  • Average mass146.110 Da
  • Monoisotopic mass146.034332 Da
  • ChemSpider ID7090

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(Trifluormethyl)benzol [German] [ACD/IUPAC Name]
(Trifluoromethyl)benzene [ACD/IUPAC Name]
(Trifluorométhyl)benzène [French] [ACD/IUPAC Name]
1',1',1'-Trifluorotoluene
202-635-0 [EINECS]
212-742-4 [EINECS]
214-061-8 [EINECS]
a,a,a-Trifluorotoluene
Benzene, (trifluoromethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

49R6421K89 [DBID]
98-08-8 [DBID] [RN]
Oxsol 2000 [DBID]
UN 2338 [DBID]
442429_SUPELCO [DBID]
47582U_SUPELCO [DBID]
48389_SUPELCO [DBID]
547948_ALDRICH [DBID]
551406_ALDRICH [DBID]
612685_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Highly flammable. Incompatible with strong oxidizing agents,strong bases, strong reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 10000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-51/53 Alfa Aesar B21340
      16-23-61 Alfa Aesar B21340
      3 Alfa Aesar B21340
      Danger Alfa Aesar B21340
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B21340
      H225-H411 Alfa Aesar B21340
      Highly Flammable SynQuest 1800-3-01, 4467
      Highly Flammable/Irritant SynQuest 1800-3-01
      P210-P261-P273 Alfa Aesar B21340
      R11,R18,R36/37/38 SynQuest 1800-3-01
      S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 1800-3-01
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. ChEBI CHEBI:36810
  • Gas Chromatography
    • Retention Index (Kovats):

      628 (estimated with error: 34) NIST Spectra mainlib_118781, replib_107771, replib_160427, replib_228678
      656.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 98088; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      656.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 98088; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      696.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 98088; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
      700 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 98088; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri
      649 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 98088; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
      711.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 98088; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
    • Retention Index (Linear):

      696 (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: 98088; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 104.8±35.0 °C at 760 mmHg
Vapour Pressure: 35.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±0.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.32
ACD/KOC (pH 5.5): 715.75
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.32
ACD/KOC (pH 7.4): 715.75
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 122.9±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) =  2.96
    Log Kow (Exper. database match) =  3.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  34.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.1 deg C
    BP  (exp database):  102.1 deg C
    VP  (exp database):  3.88E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  212.1
       log Kow used: 3.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  140 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.665 mg/L
    Wat Sol (Exper. database match) =  140.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.65E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (exp database)
  Log Kaw used:  -0.171  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2857
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3707
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  5.17E+003 Pa (38.8 mm Hg)
  Log Koa (Koawin est  ): 3.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E-010 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-008 
       Mackay model           :  4.64E-008 
       Octanol/air (Koa) model:  2.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3919 E-12 cm3/molecule-sec
      Half-Life =    27.291 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 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 = 1.618 (BCF = 41.47)
       log Kow used: 3.01 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0165 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.276  hours
    Half-Life from Model Lake :      115.3  hours   (4.803 days)

 Removal In Wastewater Treatment:
    Total removal:              86.80  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:               83.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.5            558          1000       
   Water     38.6            900          1000       
   Soil      24              1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 205 hr




                    

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