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ChemSpider 2D Image | GX9800000 | C8H14O

GX9800000

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID9974

More details:






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

207-940-2 [EINECS]
502-49-8 [RN]
cyclooctan-1-one
Cyclooctanon [German] [ACD/IUPAC Name]
Cyclooctanone [ACD/Index Name] [ACD/IUPAC Name]
Cyclooctanone [French] [ACD/Index Name] [ACD/IUPAC Name]
GX9800000
MFCD00001754 [MDL number]
[502-49-8]
4-07-00-00049 [Beilstein]
More...

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

29620_FLUKA [DBID]
BRN 1280738 [DBID]
C109800_ALDRICH [DBID]
NSC 9475 [DBID]
NSC9475 [DBID]
ZINC03860309 [DBID]
  • 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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