Found 1 result

Search term: FHADSMKORVFYOS (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Cyclooctanol | C8H16O

Cyclooctanol

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID12241

More details:






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

696-71-9 [RN]
Cyclooctanol [ACD/Index Name] [ACD/IUPAC Name]
Cyclooctanol [German] [ACD/Index Name] [ACD/IUPAC Name]
Cyclooctanol [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclooctyl alcohol
[696-71-9]
1-Hydroxycyclooctane
211-800-6 [EINECS]
cyclooctanol, 97%
Cyclooctanol|1-Hydroxycyclooctane
More...

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

29610_FLUKA [DBID]
NSC 60162 [DBID]
NSC60162 [DBID]
ZINC03860308 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/38 Alfa Aesar A17825
      23-26-36/37 Alfa Aesar A17825
      H302-H315-H319 Alfa Aesar A17825
      Harmful/Irritant SynQuest 2201-1-X2, 67858
      P280-P305+P351+P338-P362-P301+P312-P321-P501a Alfa Aesar A17825
      Warning Alfa Aesar A17825
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A17825
  • Gas Chromatography
    • Retention Index (Kovats):

      1147 (estimated with error: 41) NIST Spectra mainlib_229932, replib_125140, replib_152766
      1131.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 696719; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1147.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 696719; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1155 (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: 696719; 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):

      1133 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 696719; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1700 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 696719; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1640.8 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C=>2.5C/min => 150C =>1.5C/min=>210C; CAS no: 696719; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Yang, M.-S.; Chyau, C.-C.; Horng, D.-T.; Yang, J.-S., Effects of Irradiation and Drying on Volatile Components of Fresh Shiitake edodes (Lentinus Sing), J. Sci. Food Agric., 76, 1998, 72-76.) 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: 203.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 86.1±0.0 °C
Index of Refraction: 1.466
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.14
ACD/KOC (pH 5.5): 489.16
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.14
ACD/KOC (pH 7.4): 489.16
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 138.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0443  (Modified Grain method)
    MP  (exp database):  25.1 deg C
    Subcooled liquid VP: 0.0444 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1752
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-006  atm-m3/mole
   Group Method:   7.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.266E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -3.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7922  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6424
   Biowin6 (MITI Non-Linear Model):   0.7949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1682
 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):  5.92 Pa (0.0444 mm Hg)
  Log Koa (Koawin est  ): 6.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-007 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3039 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.441 

 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 = 1.317 (BCF = 20.75)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      90.87  hours   (3.786 days)
    Half-Life from Model Lake :       1086  hours   (45.26 days)

 Removal In Wastewater Treatment:
    Total removal:               3.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            12.6         1000       
   Water     26.4            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 448 hr




                    

Click to predict properties on the Chemicalize site






Advertisement