ChemSpider 2D Image | Cyclododecanone | C12H22O

Cyclododecanone

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID12690

More details:






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

212-595-6 [EINECS]
830-13-7 [RN]
Cyclododecanon [German] [ACD/IUPAC Name]
Cyclododecanone [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclododécanone [French] [ACD/IUPAC Name]
MFCD00003722 [MDL number]
UNII:WL053118A9
UNII-WL053118A9
WL053118A9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

28730_FLUKA [DBID]
C97458_ALDRICH [DBID]
DSSToxCID7322 [DBID]
DSSToxGSID27322 [DBID]
DSSToxRID78407 [DBID]
HSDB 5762 [DBID]
NCGC00163980-01 [DBID]
NSC 77116 [DBID]
NSC77116 [DBID]
STK301634 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1610 (estimated with error: 57) NIST Spectra mainlib_228999, replib_186812, replib_297827, replib_61763, replib_113939, replib_220971
      1492.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 830137; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 830137; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1505.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 830137; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 830137; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1528.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 830137; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 830137; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1562.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 220 C; CAS no: 830137; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 1.13 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1570.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 220 C; CAS no: 830137; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1574.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.4 mm; Column length: 27 m; Column type: Capillary; Start T: 200 C; CAS no: 830137; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G HP; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Didaoui, L.; Touabet, A.; Meklati, B.Y., Comparison of mathematical methods for the calculation of retention indices at high temperature in gas chromatography, J. Hi. Res. Chromatogr., 20, 1997, 605-610.) NIST Spectra nist ri
      1524 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 830137; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1923.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 830137; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 830137; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1956.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 830137; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 830137; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1992.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 830137; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 830137; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1524 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 830137; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 261.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 108.8±10.7 °C
Index of Refraction: 1.443
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.69
ACD/KOC (pH 5.5): 2498.24
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.69
ACD/KOC (pH 7.4): 2498.24
Polar Surface Area: 17 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 209.4±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) =  4.07
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00503  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  126-128 @ 12 mm Hg deg C
    VP  (exp database):  4.40E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00954 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):  16.91
       log Kow used: 4.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  846.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.135E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6676
   Biowin2 (Non-Linear Model)     :   0.4917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5045
   Biowin6 (MITI Non-Linear Model):   0.6677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8760
 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):  1.27 Pa (0.00954 mm Hg)
  Log Koa (Koawin est  ): 6.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-005 
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5754 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  596.4
      Log Koc:  2.776 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 4.10 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.128  hours
    Half-Life from Model Lake :      212.8  hours   (8.866 days)

 Removal In Wastewater Treatment:
    Total removal:              37.42  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.86  percent
    Total to Air:                3.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            12.5         1000       
   Water     20              360          1000       
   Soil      75.5            720          1000       
   Sediment  3.16            3.24e+003    0          
     Persistence Time: 456 hr




                    

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