ChemSpider 2D Image | IH36LU53XS | C6HF5

IH36LU53XS

  • Molecular FormulaC6HF5
  • Average mass168.064 Da
  • Monoisotopic mass167.999847 Da
  • ChemSpider ID13866746

More details:






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

1,2,3,4,5-Pentafluorbenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentafluorobenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentafluorobenzène [French] [ACD/IUPAC Name]
206-658-7 [EINECS]
363-72-4 [RN]
Benzene, 1,2,3,4,5-pentafluoro- [ACD/Index Name]
IH36LU53XS
Pentafluorobenzene
[363-72-4]
BENZENE, PENTAFLUORO-
More...

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

442744_SUPELCO [DBID]
76710_FLUKA [DBID]
MFCD00000286 [DBID]
NSC 88293 [DBID]
NSC88293 [DBID]
P5301_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizingagents. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/22/2013 12:00:00 AM Alfa Aesar A13948
      11-22 Alfa Aesar A13948
      16-29-33-36 Alfa Aesar A13948
      22-Nov Alfa Aesar A13948
      3 Alfa Aesar A13948
      Danger Alfa Aesar A13948
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13948
      Flammable/Irritant SynQuest 1600-3-11, 21978
      H225-H302 Alfa Aesar A13948
      Highly Flammable/Harmful SynQuest 1600-3-11
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A13948
      R11,R18,R36/37/38 SynQuest 1600-3-11, 21978
      S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1600-3-11, 21978
      Safety glasses, good ventilation. Remove all sourcesof ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      555 (estimated with error: 34) NIST Spectra mainlib_235500, replib_118702, replib_6543, replib_156851
      589 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 363724; Active phase: Squalane; Carrier gas: N2; Substrate: DCMS-treated Celite; Data type: Kovats RI; Authors: Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. I. Hydrocarbons and fluorocarbons, J. Chromatogr., 110, 1975, 73-80.) NIST Spectra nist ri
      594 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 363724; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      626 (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: 363724; 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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 85.5±35.0 °C at 760 mmHg
Vapour Pressure: 77.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±0.0 kJ/mol
Flash Point: 13.9±0.0 °C
Index of Refraction: 1.391
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.80
ACD/KOC (pH 5.5): 512.14
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.80
ACD/KOC (pH 7.4): 512.14
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 110.5±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) =  2.99
    Log Kow (Exper. database match) =  2.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  74.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  68.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -47.3 deg C
    BP  (exp database):  85.7 deg C
    VP  (exp database):  6.76E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  433.8
       log Kow used: 2.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1423.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-002  atm-m3/mole
   Group Method:   9.52E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (exp database)
  Log Kaw used:  -0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.3824
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7931  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3073
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  9.01E+003 Pa (67.6 mm Hg)
  Log Koa (Koawin est  ): 2.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-010 
       Octanol/air (Koa) model:  1.74E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-008 
       Mackay model           :  2.66E-008 
       Octanol/air (Koa) model:  1.39E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4366 E-12 cm3/molecule-sec
      Half-Life =    24.497 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 1.248 (BCF = 17.71)
       log Kow used: 2.53 (expkow database)

 Volatilization from Water:
    Henry LC:  0.952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.1  hours   (5.131 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.73  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.04  percent
    Total to Air:               98.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.3            588          1000       
   Water     52.7            4.32e+003    1000       
   Soil      0.57            8.64e+003    1000       
   Sediment  0.505           3.89e+004    0          
     Persistence Time: 173 hr




                    

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