ChemSpider 2D Image | 1,2-Octanediol | C8H18O2

1,2-Octanediol

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID13595

More details:






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

1,2-Octandiol [German] [ACD/IUPAC Name]
1,2-Octanediol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,2-Octanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
1117-86-8 [RN]
214-254-7 [EINECS]
CAPRYLYL GLYCOL
octane-1,2-diol
"1,2-OCTANEDIOL"|"OCTANE-1,2-DIOL"
(2S)-octane-1,2-diol
1,2-?????????
More...

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

00YIU5438U [DBID]
UNII:00YIU5438U [DBID]
213705_ALDRICH [DBID]
AI3-13058 [DBID]
AIDS017556 [DBID]
AIDS-017556 [DBID]
C14273 [DBID]
e2 [DBID]
Jsp000884 [DBID]
NCIOpen2_000498 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1221 (estimated with error: 41) NIST Spectra mainlib_237950, replib_4280
      1204 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 1117868; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Linear):

      1214 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 1117868; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) 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: 243.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.8±6.0 kJ/mol
Flash Point: 109.1±13.0 °C
Index of Refraction: 1.453
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.81
ACD/KOC (pH 5.5): 203.78
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 203.78
Polar Surface Area: 40 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 156.0±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00163  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2933
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-007  atm-m3/mole
   Group Method:   7.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -4.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1038
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4943  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8456
   Biowin6 (MITI Non-Linear Model):   0.9432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6944
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 6.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  3.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  3.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5418 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.589 (BCF = 3.878)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      990.1  hours   (41.25 days)
    Half-Life from Model Lake :  1.09E+004  hours   (454.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             11.9         1000       
   Water     34.2            208          1000       
   Soil      64              416          1000       
   Sediment  0.0833          1.87e+003    0          
     Persistence Time: 265 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form