1,1,1,2-Tetrafluoroethane C2H2F4 structure – Flashcards

Flashcard maker : Jay Barber

C2H2F4 structure
Molecular Formula C2H2F4
Average mass 102.031 Da
Density 1.2±0.1 g/cm3
Boiling Point -39.8±8.0 °C at 760 mmHg
Flash Point -84.4±7.1 °C
Molar Refractivity 11.9±0.3 cm3
Polarizability 4.7±0.5 10-24cm3
Surface Tension 9.1±3.0 dyne/cm
Molar Volume 83.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -101 °C SynQuest
      -101 °C Oxford University Chemical Safety Data (No longer updated) More details
      -101 °C Jean-Claude Bradley Open Melting Point Dataset 14879, 18851
      -101 °C Matrix Scientific
      -101 °C Matrix Scientific 003472
      -101 °C SynQuest 25461, 1100-3-09
    • Experimental Boiling Point:

      -26 °C Oxford University Chemical Safety Data (No longer updated) More details
      -27 °C Matrix Scientific
      -27 °C Matrix Scientific 003472
      -26.5 °C SynQuest 25461, 1100-3-09
    • Experimental Vapor Pressure:

      81.6 mmHg SynQuest
      81.6 °C SynQuest 25461
      81.6 mmHg SynQuest 25461, 1100-3-09
    • Experimental Flash Point:

    • Experimental Gravity:

      21 g/mL SynQuest 1100-3-09
      1.21 g/mL Matrix Scientific 003472
      1.21 g/mL SynQuest 1100-3-09
  • Miscellaneous
    • Appearance:

      colourless gas or cryogenic liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. May cause damage to the atmosphere. Incompatible with active metals,strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Adequate ventilation. Protective gloves if handling cryogenic liquid. Oxford University Chemical Safety Data (No longer updated) More details
      COMPRESSED GAS Matrix Scientific 003472
      Irritant SynQuest 1100-3-09, 25461
      R44 SynQuest 1100-3-09, 25461
      S9,S23,S24/25,S26,S36/37/39,S38,S45,S47 SynQuest 1100-3-09, 25461
  • Gas Chromatography
    • Retention Index (Kovats):

      27 (estimated with error: 34) NIST Spectra mainlib_298494, replib_1232
    • Retention Index (Normal Alkane):

      219 (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: 811972; 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
      261 (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: 811972; 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.) 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: -39.8±8.0 °C at 760 mmHg
Vapour Pressure: 6631.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 20.7±3.0 kJ/mol
Flash Point: -84.4±7.1 °C
Index of Refraction: 1.225
Molar Refractivity: 11.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.39
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.39
Polar Surface Area: 0 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 9.1±3.0 dyne/cm
Molar Volume: 83.4±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) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -53.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): -150.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.98E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -101 deg C
 BP (exp database): -26 deg C
 VP (exp database): 4.99E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 767.8
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1089.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E+000 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.00E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.329E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: 0.311 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.369
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1786
 Biowin2 (Non-Linear Model) : 0.0161
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4607 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4261 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5275
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8621
 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): 6.65E+005 Pa (4.99E+003 mm Hg)
 Log Koa (Koawin est ): 1.369
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.51E-012 
 Octanol/air (Koa) model: 5.74E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.63E-010 
 Mackay model : 3.61E-010 
 Octanol/air (Koa) model: 4.59E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0062 E-12 cm3/molecule-sec
 Half-Life = 1715.884 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.62E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.63
 Log Koc: 1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.646E-007 L/mol-sec
 Kb Half-Life at pH 8: 8.299E+004 years 
 Kb Half-Life at pH 7: 8.299E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.594 (BCF = 3.923)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.05 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.043 hours
 Half-Life from Model Lake : 96.07 hours (4.003 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.10 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.44 percent
 Total to Air: 94.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.6 5.24e+004 1000 
 Water 47.1 900 1000 
 Soil 1.16 1.8e+003 1000 
 Sediment 0.134 8.1e+003 0 
 Persistence Time: 167 hr




 

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