1,1,1-Trifluoro-2-iodoethane C2H2F3I structure – Flashcards

Flashcard maker : Matthew Carle

Molecular Formula C2H2F3I
Average mass 209.937 Da
Density 2.2±0.1 g/cm3
Boiling Point 53.7±8.0 °C at 760 mmHg
Flash Point 7.4±5.6 °C
Molar Refractivity 24.7±0.3 cm3
Polarizability 9.8±0.5 10-24cm3
Surface Tension 21.9±3.0 dyne/cm
Molar Volume 96.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

    • Experimental Boiling Point:

      53-55 °C Alfa Aesar
      55-56 °C Manchester Organics L17040
      55-56 °C Matrix Scientific
      53-55 °C Alfa Aesar A17804
      55-56 °C Matrix Scientific 001898
      53.5-54 °C / 732 mmHg (54.6934-55.195 °C / 760 mmHg)
      SynQuest 26815, 1100-K-03
      55-56 °C Oakwood
      [001536]
      53.7 °C Biosynth J-504800
      54.8 °C LabNetwork LN00009988
    • Experimental Optical Rotation:

      1.4001 Matrix Scientific 001898
    • Experimental Flash Point:

      53-55 °C LabNetwork LN00009988
    • Experimental Gravity:

      25 g/mL SynQuest 1100-K-03
      2.142 g/mL Alfa Aesar A17804
      2.149 g/mL Matrix Scientific 001898
      2.142 g/mL SynQuest 1100-K-03
      2.149 g/mL Oakwood
      [001536]
      2.149 g/mL Fluorochem
      7.4 g/mL Biosynth J-504800
      2.149 g/l Fluorochem 001536
    • Experimental Refraction Index:

      1.4009 Alfa Aesar A17804
      1.4001 Matrix Scientific 001898
      1.3981 SynQuest 26815, 1100-K-03
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A17804
      36/37/38 Alfa Aesar A17804
      H315-H319-H335 Alfa Aesar A17804
      IRRITANT Matrix Scientific 001898
      Irritant/Keep Cold/Light Sensitive SynQuest 1100-K-03, 26815
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17804
      R36/37/38 SynQuest 1100-K-03, 26815
      S15,S23,S24/25, S26,S36/37/39,S45 SynQuest 1100-K-03, 26815
      Warning Alfa Aesar A17804
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17804
  • Gas Chromatography
    • Retention Index (Kovats):

      469 (estimated with error: 89) NIST Spectra mainlib_133588, replib_235335, replib_156045

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

Density: 2.2±0.1 g/cm3
Boiling Point: 53.7±8.0 °C at 760 mmHg
Vapour Pressure: 266.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.4±3.0 kJ/mol
Flash Point: 7.4±5.6 °C
Index of Refraction: 1.425
Molar Refractivity: 24.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.18
ACD/KOC (pH 5.5): 243.88
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.18
ACD/KOC (pH 7.4): 243.88
Polar Surface Area: 0 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 96.8±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) = 2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 71.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -85.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 259 (Mean VP of Antoine & Grain methods)
 BP (exp database): 54.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 51.85
 log Kow used: 2.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 269.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.75E-002 atm-m3/mole
 Group Method: 1.77E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.380E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.50 (KowWin est)
 Log Kaw used: 0.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.129
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1272
 Biowin2 (Non-Linear Model) : 0.0035
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2223 (months )
 Biowin4 (Primary Survey Model) : 3.2704 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1891
 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): 3.41E+004 Pa (256 mm Hg)
 Log Koa (Koawin est ): 2.129
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.79E-011 
 Octanol/air (Koa) model: 3.3E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.17E-009 
 Mackay model : 7.03E-009 
 Octanol/air (Koa) model: 2.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0351 E-12 cm3/molecule-sec
 Half-Life = 304.327 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.1E-009 (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 : 2.137E-009 L/mol-sec
 Kb Half-Life at pH 8: 1.028E+007 years 
 Kb Half-Life at pH 7: 1.028E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.223 (BCF = 16.72)
 log Kow used: 2.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.0177 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.526 hours
 Half-Life from Model Lake : 138.1 hours (5.756 days)

 Removal In Wastewater Treatment:
 Total removal: 87.42 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.24 percent
 Total to Air: 86.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 45.8 7.3e+003 1000 
 Water 45.1 1.44e+003 1000 
 Soil 8.64 2.88e+003 1000 
 Sediment 0.387 1.3e+004 0 
 Persistence Time: 188 hr




 

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