1,1,1-Trifluoroethane C2H3F3 structure

Flashcard maker : Steven Ramirez

Molecular FormulaC2H3F3
Average mass84.040 Da
Density1.1±0.1 g/cm3
Boiling Point-47.6±0.0 °C at 760 mmHg
Flash Point-101.2±6.4 °C
Molar Refractivity11.8±0.3 cm3
Polarizability4.7±0.5 10-24cm3
Surface Tension9.1±3.0 dyne/cm
Molar Volume77.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -111 °C SynQuest
      -111 °C Oxford University Chemical Safety Data (No longer updated) More details
      -111 °C Jean-Claude Bradley Open Melting Point Dataset 14886
      -111.3 °C Jean-Claude Bradley Open Melting Point Dataset 19902
      -111 °C SynQuest 26711, 1100-3-07
    • Experimental Boiling Point:

      -47 °C Oxford University Chemical Safety Data (No longer updated) More details
      -47 °C SynQuest 26711, 1100-3-07
    • Experimental Vapor Pressure:

      155 mmHg SynQuest
      155 °C SynQuest 26711
      155 mmHg SynQuest 26711, 1100-3-07
    • Experimental Flash Point:

      -90 °C SynQuest 26711, 1100-3-07
    • Experimental Gravity:

      30 g/mL SynQuest 1100-3-07
      0.942 g/mL SynQuest 1100-3-07
  • Miscellaneous
    • Appearance:

      colourless gas Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Highly flammable; gas-air mixtures areexplosive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Flammable SynQuest 1100-3-07, 26711
      Safety glasses, adequate ventilation. Keepfrom sources of ignition. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      54 (estimated with error: 34) NIST Spectra mainlib_19362, replib_545, replib_19363
    • Retention Index (Normal Alkane):

      268 (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: 50 C; End T: 250 C; CAS no: 420462; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      232 (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: 420462; 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: 1.1±0.1 g/cm3
Boiling Point: -47.6±0.0 °C at 760 mmHg
Vapour Pressure: 8445.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 20.0±3.0 kJ/mol
Flash Point: -101.2±6.4 °C
Index of Refraction: 1.238
Molar Refractivity: 11.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 126.28
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 126.28
Polar Surface Area: 0 Å2
Polarizability: 4.7±0.5 10-24cm3
Surface Tension: 9.1±3.0 dyne/cm
Molar Volume: 77.9±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) = 1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -56.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -151.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.97E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -111.3 deg C
 BP (exp database): -47.5 deg C
 VP (exp database): 9.54E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 760.9
 log Kow used: 1.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2122.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.70E-001 atm-m3/mole
 Group Method: 1.02E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.104E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.74 (KowWin est)
 Log Kaw used: 1.498 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.242
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1871
 Biowin2 (Non-Linear Model) : 0.0207
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5005 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4521 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5147
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 1.27E+006 Pa (9.54E+003 mm Hg)
 Log Koa (Koawin est ): 0.242
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-012 
 Octanol/air (Koa) model: 4.29E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.52E-011 
 Mackay model : 1.89E-010 
 Octanol/air (Koa) model: 3.43E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0097 E-12 cm3/molecule-sec
 Half-Life = 1107.704 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.37E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.018E-012 L/mol-sec
 Kb Half-Life at pH 8: 2.157E+010 years 
 Kb Half-Life at pH 7: 2.157E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.639 (BCF = 4.358)
 log Kow used: 1.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.02 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.936 hours (56.16 min)
 Half-Life from Model Lake : 87.08 hours (3.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.75 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.38 percent
 Total to Air: 99.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 52.1 1.51e+005 1000 
 Water 47.3 900 1000 
 Soil 0.448 1.8e+003 1000 
 Sediment 0.141 8.1e+003 0 
 Persistence Time: 165 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -56.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -151.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.97E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -111.3 deg C
 BP (exp database): -47.5 deg C
 VP (exp database): 9.54E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 760.9
 log Kow used: 1.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2122.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.70E-001 atm-m3/mole
 Group Method: 1.02E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.104E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.74 (KowWin est)
 Log Kaw used: 1.498 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.242
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1871
 Biowin2 (Non-Linear Model) : 0.0207
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5005 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4521 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5147
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 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): 1.27E+006 Pa (9.54E+003 mm Hg)
 Log Koa (Koawin est ): 0.242
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-012 
 Octanol/air (Koa) model: 4.29E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.52E-011 
 Mackay model : 1.89E-010 
 Octanol/air (Koa) model: 3.43E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0097 E-12 cm3/molecule-sec
 Half-Life = 1107.704 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.37E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.018E-012 L/mol-sec
 Kb Half-Life at pH 8: 2.157E+010 years 
 Kb Half-Life at pH 7: 2.157E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.639 (BCF = 4.358)
 log Kow used: 1.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.02 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.936 hours (56.16 min)
 Half-Life from Model Lake : 87.08 hours (3.628 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.75 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.38 percent
 Total to Air: 99.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 52.1 1.51e+005 1000 
 Water 47.3 900 1000 
 Soil 0.448 1.8e+003 1000 
 Sediment 0.141 8.1e+003 0 
 Persistence Time: 165 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member