1-Fluoropentane C5H11F structure

Flashcard maker : Shelby Arnold

C5H11F structure
Molecular FormulaC5H11F
Average mass90.139 Da
Density0.8±0.1 g/cm3
Boiling Point63.4±3.0 °C at 760 mmHg
Flash Point-22.8±0.0 °C
Molar Refractivity25.4±0.3 cm3
Polarizability10.1±0.5 10-24cm3
Surface Tension18.2±3.0 dyne/cm
Molar Volume116.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -120 °C Jean-Claude Bradley Open Melting Point Dataset 19390
    • Experimental Boiling Point:

      62-63 °C Matrix Scientific
      [003194]
      62-63 °C SynQuest 4120, 1100-3-65
    • Experimental Flash Point:

      -22 °C SynQuest 4120, 1100-3-65
    • Experimental Gravity:

      20 g/mL SynQuest 1100-3-65
      0.789 g/mL SynQuest 1100-3-65
    • Experimental Refraction Index:

      1.36 Matrix Scientific
      [003194]
      1.36 SynQuest 4120, 1100-3-65
  • Miscellaneous
    • Safety:

      Flammable/Irritant SynQuest 1100-3-65, 4120
      Highly Flammable/Irritant SynQuest 1100-3-65
      Irritant, Flammable Matrix Scientific
      [003194]
      R11,R36/37/38 SynQuest 1100-3-65, 4120
      S16,S24/25,S36/37/39,S45 SynQuest 1100-3-65, 4120
  • Gas Chromatography
    • Retention Index (Kovats):

      555.9 (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: 592507; 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
      557.1 (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: 592507; 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
    • Retention Index (Normal Alkane):

      548 (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: 592507; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 63.4±3.0 °C at 760 mmHg
Vapour Pressure: 184.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -22.8±0.0 °C
Index of Refraction: 1.355
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.37
ACD/KOC (pH 5.5): 517.06
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.37
ACD/KOC (pH 7.4): 517.06
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 18.2±3.0 dyne/cm
Molar Volume: 116.5±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) = 2.74
 Log Kow (Exper. database match) = 2.33
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 48.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -105.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 189 (Mean VP of Antoine & Grain methods)
 MP (exp database): -120 deg C
 BP (exp database): 62.8 deg C
 VP (exp database): 1.84E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1273
 log Kow used: 2.33 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 377.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.11E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.761E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (exp database)
 Log Kaw used: 0.320 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.010
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8131
 Biowin2 (Non-Linear Model) : 0.9727
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9868 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6594
 Biowin6 (MITI Non-Linear Model): 0.0889
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5427
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.45E+004 Pa (184 mm Hg)
 Log Koa (Koawin est ): 2.010
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-010 
 Octanol/air (Koa) model: 2.51E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-009 
 Mackay model : 9.78E-009 
 Octanol/air (Koa) model: 2.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5379 E-12 cm3/molecule-sec
 Half-Life = 3.023 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 36.279 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.1E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.574E-017 L/mol-sec
 Kb Half-Life at pH 8: 8.534E+014 years 
 Kb Half-Life at pH 7: 8.534E+015 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.094 (BCF = 12.42)
 log Kow used: 2.33 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0511 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9797 hours (58.78 min)
 Half-Life from Model Lake : 90.3 hours (3.762 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.21 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.84 percent
 Total to Air: 94.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.7 72.6 1000 
 Water 52.3 208 1000 
 Soil 4.73 416 1000 
 Sediment 0.245 1.87e+003 0 
 Persistence Time: 93.5 hr




 

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