ChemSpider 2D Image | 1,2-Cyclohexanediol | C6H12O2

1,2-Cyclohexanediol

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID13012

More details:






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

1,2-Cyclohexandiol [German] [ACD/IUPAC Name]
1,2-Cyclohexanediol [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cyclohexanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
213-229-8 [EINECS]
931-17-9 [RN]
cyclohexane-1,2-diol
"1,2-CYCLOHEXANEDIOL"
"CYCLOHEXANE-1,2-DIOL"
1,2-Benzenediol, hexahydro-
1,2-Cyclohexanediol (8CI9CI)
More...

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

89G7G95Z1Y [DBID]
AI3-06457 [DBID]
BRN 2036627 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 10110 [DBID]
NSC10110 [DBID]
NSC150568 [DBID]
NSC34836 [DBID]
NSC52143 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41616]
    • Safety:

      20/21/22 Novochemy [NC-41616]
      20/21/36/37/39 Novochemy [NC-41616]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18572
      GHS07; GHS09 Novochemy [NC-41616]
      H332; H403 Novochemy [NC-41616]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-41616]
      Warning Novochemy [NC-41616]
      Xn Novochemy [NC-41616]
    • Chemical Class:

      A diol that consists of a cyclohexane skeleton carrying two hydroxy substituents. ChEBI CHEBI:24567
  • Gas Chromatography
    • Retention Index (Kovats):

      1096 (estimated with error: 41) NIST Spectra mainlib_229229, mainlib_230636, mainlib_233304, replib_135455, replib_108488, replib_113019, replib_63581, replib_194209
    • Retention Index (Linear):

      1940 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 931179; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri
      1960 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 931179; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Iwaoka, W.; Hagi, Y.; Umano, K.; Shibamoto, T., Volatile chemicals identified in fresh and cooked breadfruit, J. Agric. Food Chem., 42, 1994, 975-976.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 236.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.0±6.0 kJ/mol
Flash Point: 114.3±13.0 °C
Index of Refraction: 1.527
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.56
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.56
Polar Surface Area: 40 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 100.4±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) =  0.51
    Log Kow (Exper. database match) =  0.08
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  0.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0018  (Modified Grain method)
    MP  (exp database):  100 deg C
    BP  (exp database):  120 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.00969 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):  6.592e+004
       log Kow used: 0.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   7.05E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (exp database)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0097
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2624  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9390  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7926
   Biowin6 (MITI Non-Linear Model):   0.8662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7005
 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):  1.29 Pa (0.00969 mm Hg)
  Log Koa (Koawin est  ): 5.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  5.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  4.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4774 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (expkow database)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3526  hours   (146.9 days)
    Half-Life from Model Lake : 3.856E+004  hours   (1607 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            9.7          1000       
   Water     41              208          1000       
   Soil      57.5            416          1000       
   Sediment  0.072           1.87e+003    0          
     Persistence Time: 257 hr




                    

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