1-Fluorohexane C6H13F structure

Flashcard maker : Misty Porter

Molecular Formula C6H13F
Average mass 104.166 Da
Density 0.8±0.1 g/cm3
Boiling Point 91.6±3.0 °C at 760 mmHg
Flash Point 27.2±0.0 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 19.7±3.0 dyne/cm
Molar Volume 133.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -103 °C Jean-Claude Bradley Open Melting Point Dataset 19920
    • Experimental Boiling Point:

      93 °C SynQuest 52428, 1100-3-61
    • Experimental Flash Point:

      27 °C SynQuest 52428, 1100-3-61
    • Experimental Gravity:

      20 g/mL SynQuest 1100-3-61
      0.8 g/mL SynQuest 1100-3-61
      0.8 g/mL Fluorochem
      0.8 g/l Fluorochem 002441
    • Experimental Refraction Index:

      1.3755 SynQuest 52428, 1100-3-61
  • Miscellaneous
    • Safety:

      Flammable/Toxic/Harmful SynQuest 1100-3-61
      Toxic/Flammable SynQuest 1100-3-61, 52428
  • Gas Chromatography
    • Retention Index (Kovats):

      591 (estimated with error: 34) NIST Spectra mainlib_1260, replib_50292, replib_107498
      656.8 (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: 373148; 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
      658 (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: 373148; 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):

      704 (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: 373148; 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
      649 (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: 373148; 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: 91.6±3.0 °C at 760 mmHg
Vapour Pressure: 60.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 27.2±0.0 °C
Index of Refraction: 1.369
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.96
ACD/KOC (pH 5.5): 843.72
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.96
ACD/KOC (pH 7.4): 843.72
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 19.7±3.0 dyne/cm
Molar Volume: 133.0±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) = 3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 73.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -92.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 61 (Mean VP of Antoine & Grain methods)
 MP (exp database): -103 deg C
 BP (exp database): 91.5 deg C
 VP (exp database): 5.78E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 198.6
 log Kow used: 3.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 126.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.78E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.210E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (KowWin est)
 Log Kaw used: 0.443 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.787
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8064
 Biowin2 (Non-Linear Model) : 0.9669
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2673 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9665 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6671
 Biowin6 (MITI Non-Linear Model): 0.0909
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5687
 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): 7.71E+003 Pa (57.8 mm Hg)
 Log Koa (Koawin est ): 2.787
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.89E-010 
 Octanol/air (Koa) model: 1.5E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.41E-008 
 Mackay model : 3.11E-008 
 Octanol/air (Koa) model: 1.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9510 E-12 cm3/molecule-sec
 Half-Life = 2.160 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.925 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.26E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 1.786 (BCF = 61.11)
 log Kow used: 3.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.0678 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.05 hours
 Half-Life from Model Lake : 97.04 hours (4.043 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.43 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 4.15 percent
 Total to Air: 92.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 31.9 51.8 1000 
 Water 48.2 208 1000 
 Soil 18.9 416 1000 
 Sediment 0.896 1.87e+003 0 
 Persistence Time: 101 hr




 

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