Cyclooctanone C8H14O structure

C8H14O structure
Molecular Formula C8H14O
Average mass 126.196 Da
Density 0.9±0.1 g/cm3
Boiling Point 193.2±8.0 °C at 760 mmHg
Flash Point 72.8±0.0 °C
Molar Refractivity 37.0±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 30.8±3.0 dyne/cm
Molar Volume 138.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar B20911
      34 Alfa Aesar B20911
      8 Alfa Aesar B20911
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20911
      Corrosive SynQuest 2217-1-X1, 60340
      Danger Alfa Aesar B20911
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B20911
      H314 Alfa Aesar B20911
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar B20911
      R36/37/38,R52/53 SynQuest 2217-1-X1
      S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 2217-1-X1
  • Gas Chromatography
    • Retention Index (Kovats):

      1131 (estimated with error: 57) NIST Spectra mainlib_230705, replib_28076, replib_2518
      1115 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 502498; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1081 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 502498; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      1088 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 502498; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      1096 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 502498; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      1083 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 502498; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      1093 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 502498; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      1104 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 502498; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      1115 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 502498; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 72.8±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.89
ACD/KOC (pH 5.5): 424.13
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.89
ACD/KOC (pH 7.4): 424.13
Polar Surface Area: 17 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 138.4±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) = 2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 200.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.529 (Modified Grain method)
 MP (exp database): 29 deg C
 BP (exp database): 196 deg C
 VP (exp database): 4.08E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.447 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1507
 log Kow used: 2.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.01E-005 atm-m3/mole
 Group Method: 2.56E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.829E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -2.434 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.544
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6943
 Biowin2 (Non-Linear Model) : 0.6821
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
 Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5925
 Biowin6 (MITI Non-Linear Model): 0.7976
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3959
 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): 59.6 Pa (0.447 mm Hg)
 Log Koa (Koawin est ): 4.544
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.03E-008 
 Octanol/air (Koa) model: 8.59E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.82E-006 
 Mackay model : 4.03E-006 
 Octanol/air (Koa) model: 6.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9232 E-12 cm3/molecule-sec
 Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.601 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 51.54
 Log Koc: 1.712 

 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 = 0.923 (BCF = 8.38)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 26.84 hours (1.118 days)
 Half-Life from Model Lake : 387 hours (16.12 days)

 Removal In Wastewater Treatment:
 Total removal: 3.72 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.24 percent
 Total to Air: 1.38 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.9 17.2 1000 
 Water 29.9 360 1000 
 Soil 68.1 720 1000 
 Sediment 0.12 3.24e+003 0 
 Persistence Time: 402 hr




 

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