Hexafluoroethane C2F6 structure

Flashcard maker : Marguerite Castillo

Molecular FormulaC2F6
Average mass138.012 Da
Density1.5±0.1 g/cm3
Boiling Point-82.3±8.0 °C at 760 mmHg
Flash Point-60.9±10.4 °C
Molar Refractivity12.2±0.3 cm3
Polarizability4.8±0.5 10-24cm3
Surface Tension8.1±3.0 dyne/cm
Molar Volume94.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -100.6 °C SynQuest
      -101 °C SynQuest
      -100 °C Oxford University Chemical Safety Data (No longer updated) More details
      -100 °C Jean-Claude Bradley Open Melting Point Dataset 15841
      -100.7 °C Jean-Claude Bradley Open Melting Point Dataset 21246
      -101 °C SynQuest 26350, 52495, 1100-2-02, 1100-2-26
      -100.6 °C SynQuest 26350, 52495, 1100-2-02, 1100-2-26
    • Experimental Boiling Point:

      -78 °C Oxford University Chemical Safety Data (No longer updated) More details
      -78 °C SynQuest 26350, 52495, 1100-2-02, 1100-2-26
      -78.1 °C SynQuest 26350, 52495, 1100-2-02, 1100-2-26
    • Experimental Vapor Pressure:

      459 mmHg SynQuest
      459 °C SynQuest 26350, 52495
      459 mmHg SynQuest 26350, 52495, 1100-2-02, 1100-2-26
    • Experimental Flash Point:

    • Experimental Gravity:

      -78 g/mL SynQuest 1100-2-02, 1100-2-26
      1.607 g/mL SynQuest 1100-2-02, 1100-2-26
  • Miscellaneous
    • Appearance:

      colourless gas Oxford University Chemical Safety Data (No longer updated) More details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

      Ensure the working area is well ventilated. Oxford University Chemical Safety Data (No longer updated) More details
      Irritant SynQuest 1100-2-02, 26350, 1100-2-26, 52495
      R36/37/38,R44,R67 SynQuest 1100-2-02, 26350, 1100-2-26, 52495
      R44 SynQuest 1100-2-02, 26350, 1100-2-26, 52495
      S9,S23,S24/25,S26,S36/37/39,S38,S45,S47 SynQuest 1100-2-02, 26350, 1100-2-26, 52495
      S9,S38,S51 SynQuest 1100-2-02, 26350, 1100-2-26, 52495
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      156 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 76164; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 76164; Active phase: Porapack Q; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices, J. Ecol. Chem. (Rus.), 13(1), 2004, 22-28.) 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: -82.3±8.0 °C at 760 mmHg
Vapour Pressure: 23718.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 16.1±0.0 kJ/mol
Flash Point: -60.9±10.4 °C
Index of Refraction: 1.203
Molar Refractivity: 12.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.77
ACD/KOC (pH 5.5): 375.77
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.77
ACD/KOC (pH 7.4): 375.77
Polar Surface Area: 0 Å2
Polarizability: 4.8±0.5 10-24cm3
Surface Tension: 8.1±3.0 dyne/cm
Molar Volume: 94.3±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) = 2.15
 Log Kow (Exper. database match) = 2.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -77.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -155.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.51E+004 (Mean VP of Antoine & Grain methods)
 MP (exp database): -100.7 deg C
 BP (exp database): -78.1 deg C
 VP (exp database): 2.51E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 302.8
 log Kow used: 2.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7.78 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 217.7 mg/L
 Wat Sol (Exper. database match) = 7.78
 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 : 2.41E+001 atm-m3/mole
 Group Method: 2.45E+000 atm-m3/mole
 Exper Database: 2.03E+01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.558E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (exp database)
 Log Kaw used: 2.919 (exp database)
 Log Koa (KOAWIN v1.10 estimate): -0.919
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3590
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8683 (months )
 Biowin4 (Primary Survey Model) : 3.0998 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4058
 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): 3.35E+006 Pa (2.51E+004 mm Hg)
 Log Koa (Koawin est ): -0.919
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.96E-013 
 Octanol/air (Koa) model: 2.96E-014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.24E-011 
 Mackay model : 7.17E-011 
 Octanol/air (Koa) model: 2.37E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.2E-011 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.7
 Log Koc: 2.352 

 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 = 0.840 (BCF = 6.918)
 log Kow used: 2.00 (expkow database)

 Volatilization from Water:
 Henry LC: 20.3 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.199 hours
 Half-Life from Model Lake : 111.6 hours (4.649 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.99 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.48 percent
 Total to Air: 99.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.8 1e+005 1000 
 Water 48.6 1.44e+003 1000 
 Soil 0.393 2.88e+003 1000 
 Sediment 0.192 1.3e+004 0 
 Persistence Time: 172 hr




 

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