1-Cyclohexylacetone C9H16O structure

Flashcard maker : Daphne Armenta

Molecular Formula C9H16O
Average mass 140.223 Da
Density 0.9±0.1 g/cm3
Boiling Point 188.1±8.0 °C at 760 mmHg
Flash Point 65.3±12.1 °C
Molar Refractivity 41.7±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 30.1±3.0 dyne/cm
Molar Volume 157.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      198-200 °C Alfa Aesar
      198-200 °C Alfa Aesar A12748
    • Experimental Flash Point:

    • Experimental Gravity:

      0.905 g/mL Alfa Aesar A12748
    • Experimental Refraction Index:

      1.4528 Alfa Aesar A12748
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12748
      IRRITANT Matrix Scientific 085800
  • Gas Chromatography
    • Retention Index (Kovats):

      1115 (estimated with error: 57) NIST Spectra mainlib_69973

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

Density: 0.9±0.1 g/cm3
Boiling Point: 188.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 65.3±12.1 °C
Index of Refraction: 1.441
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.18
ACD/KOC (pH 5.5): 565.74
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.18
ACD/KOC (pH 7.4): 565.74
Polar Surface Area: 17 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 157.7±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) = 2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 193.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.697 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 582.1
 log Kow used: 2.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2580.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-004 atm-m3/mole
 Group Method: 4.35E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (KowWin est)
 Log Kaw used: -2.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.839
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6876
 Biowin2 (Non-Linear Model) : 0.6375
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8668 (weeks )
 Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5736
 Biowin6 (MITI Non-Linear Model): 0.6927
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1700
 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): 85.1 Pa (0.638 mm Hg)
 Log Koa (Koawin est ): 4.839
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.53E-008 
 Octanol/air (Koa) model: 1.69E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.27E-006 
 Mackay model : 2.82E-006 
 Octanol/air (Koa) model: 1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.4755 E-12 cm3/molecule-sec
 Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.590 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 83.47
 Log Koc: 1.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.245 (BCF = 17.57)
 log Kow used: 2.53 (estimated)

 Volatilization from Water:
 Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 17.15 hours
 Half-Life from Model Lake : 286.4 hours (11.93 days)

 Removal In Wastewater Treatment:
 Total removal: 5.40 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.03 percent
 Total to Air: 2.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.48 13.2 1000 
 Water 25.7 360 1000 
 Soil 72.6 720 1000 
 Sediment 0.188 3.24e+003 0 
 Persistence Time: 420 hr


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