1-Fluoroheptane C7H15F structure – Flashcards

Flashcard maker : Maddison Bailey

C7H15F structure
Molecular Formula C7H15F
Average mass 118.192 Da
Density 0.8±0.1 g/cm3
Boiling Point 117.8±3.0 °C at 760 mmHg
Flash Point 42.4±10.2 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 21.0±3.0 dyne/cm
Molar Volume 149.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -73 °C SynQuest
      -73 °C Jean-Claude Bradley Open Melting Point Dataset 18953
      -73 °C SynQuest 19335, 1100-3-71
      -73 °C Oakwood 003481
    • Experimental Boiling Point:

      118 °C SynQuest 19335, 1100-3-71
      118 °C Oakwood 003481
    • Experimental Flash Point:

      14 °C SynQuest 19335, 1100-3-71
    • Experimental Gravity:

      20 g/mL SynQuest 1100-3-71
      0.862 g/mL SynQuest 1100-3-71
      0.862 g/mL Oakwood 003481
    • Experimental Refraction Index:

      1.3865 SynQuest 19335, 1100-3-71
  • Miscellaneous
    • Safety:

      Flammable/Irritant SynQuest 1100-3-71, 19335
      Highly Flammable/Irritant SynQuest 1100-3-71
      R11,R18,R36/37/38 SynQuest 1100-3-71, 19335
      S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 1100-3-71, 19335
  • Gas Chromatography
    • Retention Index (Kovats):

      690 (estimated with error: 34) NIST Spectra mainlib_2029
      757.4 (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: 661110; 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
    • Retention Index (Normal Alkane):

      752 (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: 661110; 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: 117.8±3.0 °C at 760 mmHg
Vapour Pressure: 20.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: 42.4±10.2 °C
Index of Refraction: 1.380
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.69
ACD/KOC (pH 5.5): 1672.95
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.69
ACD/KOC (pH 7.4): 1672.95
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 149.5±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) = 3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 98.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 20.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -73 deg C
 BP (exp database): 117.9 deg C
 VP (exp database): 1.84E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 67.83
 log Kow used: 3.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.00E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.700E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.72 (KowWin est)
 Log Kaw used: 0.566 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.154
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7997
 Biowin2 (Non-Linear Model) : 0.9598
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2363 (weeks )
 Biowin4 (Primary Survey Model) : 3.9463 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6748
 Biowin6 (MITI Non-Linear Model): 0.0930
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5947
 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+003 Pa (18.4 mm Hg)
 Log Koa (Koawin est ): 3.154
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-009 
 Octanol/air (Koa) model: 3.5E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-008 
 Mackay model : 9.78E-008 
 Octanol/air (Koa) model: 2.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3640 E-12 cm3/molecule-sec
 Half-Life = 1.681 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.168 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 506.7
 Log Koc: 2.705 

 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 = 2.164 (BCF = 146)
 log Kow used: 3.72 (estimated)

 Volatilization from Water:
 Henry LC: 0.09 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.116 hours
 Half-Life from Model Lake : 103.3 hours (4.306 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.43 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 10.76 percent
 Total to Air: 86.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 21 40.3 1000 
 Water 45 360 1000 
 Soil 30.8 720 1000 
 Sediment 3.15 3.24e+003 0 
 Persistence Time: 137 hr




 

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