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ChemSpider 2D Image | Hexafluorobenzene | C6F6

Hexafluorobenzene

  • Molecular FormulaC6F6
  • Average mass186.055 Da
  • Monoisotopic mass185.990417 Da
  • ChemSpider ID13836549

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Hexafluorobenzene [ACD/IUPAC Name]
1,2,3,4,5,6-hexafluorobenzene
206-876-2 [EINECS]
392-56-3 [RN]
Benzene, 1,2,3,4,5,6-hexafluoro- [ACD/Index Name]
C6F6 [Formula]
CMC18T611K
Hexafluorbenzol [German] [ACD/IUPAC Name]
Hexafluorobenzène [French] [ACD/IUPAC Name]
Perfluorobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

326720_ALDRICH [DBID]
CP 28 [DBID]
H8706_ALDRICH [DBID]
NSC 21628 [DBID]
NSC21628 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents.May form complexes with transition metals which canexplode when heated. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1936 12:00:00 AM Alfa Aesar A11500
      11-36 Alfa Aesar A11500
      16-26-33 Alfa Aesar A11500
      3 Alfa Aesar A11500
      Danger Alfa Aesar A11500
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11500
      F Abblis Chemicals AB1011004
      H225-H319 Alfa Aesar A11500
      Highly Flammable SynQuest 1600-2-01, 19584
      Highly Flammable/Irritant SynQuest 1600-2-01
      Nov-36 Alfa Aesar A11500
      P210-P243-P305+P351+P338 Alfa Aesar A11500
      R11,R18 SynQuest 1600-2-01, 19584
      S9,S16,S26,S36/37/39,S45 SynQuest 1600-2-01, 19584
      Safety glasses. Good ventilation; remove sources of ignition from working area. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. ChEBI CHEBI:38589
  • Gas Chromatography
    • Retention Index (Kovats):

      530 (estimated with error: 34) NIST Spectra mainlib_231244, replib_8006, replib_107593, replib_118515
      546.8 (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: 392563; 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
      548.7 (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: 392563; 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
      576 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 50 C; CAS no: 392563; Active phase: Squalane; Data type: Kovats RI; Authors: Muller, U.; Dietrich, P.; Prescher, D., Gaschromatographische Untersuchungen an Perfluor-Carbonverbindungen. II. Zur Gaschromatographischen Trennung von Gemischen Langerkettiger Perfluoralkane und Perfluoralkene, J. Chromatogr., 259, 1983, 243-254.) NIST Spectra nist ri
      571 (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: 392563; 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
      569 (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: 392563; 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):

      592 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 392563; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimental data, 2008.) NIST Spectra nist ri
      609 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; CAS no: 392563; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      545 (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: 392563; 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
      610.4 (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: 392563; 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):

      600 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 392563; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 80.5±35.0 °C at 760 mmHg
Vapour Pressure: 94.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±0.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.374
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: 2.42
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.21
ACD/KOC (pH 5.5): 489.79
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.21
ACD/KOC (pH 7.4): 489.79
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 114.7±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) =  3.20
    Log Kow (Exper. database match) =  2.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  68.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  86.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.3 deg C
    BP  (exp database):  80.2 deg C
    VP  (exp database):  8.45E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  341.5
       log Kow used: 2.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1368.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-002  atm-m3/mole
   Group Method:   2.68E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.201E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (exp database)
  Log Kaw used:  -0.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -4.2010
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.13E+004 Pa (84.5 mm Hg)
  Log Koa (Koawin est  ): 2.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-010 
       Octanol/air (Koa) model:  1.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.62E-009 
       Mackay model           :  2.13E-008 
       Octanol/air (Koa) model:  1.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1474 E-12 cm3/molecule-sec
      Half-Life =    72.577 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 1.263 (BCF = 18.34)
       log Kow used: 2.55 (expkow database)

 Volatilization from Water:
    Henry LC:  2.68 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.392  hours
    Half-Life from Model Lake :      129.6  hours   (5.398 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.90  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.07  percent
    Total to Air:               98.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48              1.5e+003     1000       
   Water     51.1            4.32e+003    1000       
   Soil      0.442           8.64e+003    1000       
   Sediment  0.51            3.89e+004    0          
     Persistence Time: 178 hr




                    

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