ChemSpider 2D Image | 1-Fluorohexane | C6H13F

1-Fluorohexane

  • Molecular FormulaC6H13F
  • Average mass104.166 Da
  • Monoisotopic mass104.100128 Da
  • ChemSpider ID9377

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Fluorhexan [German] [ACD/IUPAC Name]
1-Fluorohexane [ACD/IUPAC Name]
1-Fluorohexane [French] [ACD/IUPAC Name]
Hexane, 1-fluoro- [ACD/Index Name]
[373-14-8]
1-Fluorohexane 99%
1-Hexylfluoride
206-763-8 [EINECS]
373-14-8 [RN]
4-01-00-00348 [Beilstein]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1697058 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • 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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