ChemSpider 2D Image | 1,2-Hexanediol | C6H14O2

1,2-Hexanediol

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID85137

More details:






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

1,2-DIHYDROXYHEXANE
1,2-Hexandiol [German] [ACD/IUPAC Name]
1,2-Hexanediol [ACD/Index Name] [ACD/IUPAC Name]
1,2-Hexanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
230-029-6 [EINECS]
6920-22-5 [RN]
DL-1,2-Hexanediol
DL-hexane-1,2-diol
Hexane-1,2-diol
"1,2-HEXANEDIOL"|"HEXANE-1,2-DIOL"
More...

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

TR046Y3K1G [DBID]
UNII:TR046Y3K1G [DBID]
213691_ALDRICH [DBID]
52795_FLUKA [DBID]
AI3-13210 [DBID]
HSDB 6488 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1023 (estimated with error: 41) NIST Spectra mainlib_2042, replib_236995
    • Retention Index (Linear):

      1145 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1146 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1147 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1148 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1149 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1150 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1153 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1162 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 6920225; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 223.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 95.8±13.0 °C
Index of Refraction: 1.447
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.28
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 43.28
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 123.0±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0179  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.617e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3602e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-007  atm-m3/mole
   Group Method:   3.70E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1172
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5563  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8302
   Biowin6 (MITI Non-Linear Model):   0.9405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6424
 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):  2.17 Pa (0.0163 mm Hg)
  Log Koa (Koawin est  ): 5.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  7.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  5.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7157 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-005 (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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1569  hours   (65.37 days)
    Half-Life from Model Lake : 1.721E+004  hours   (716.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            13.7         1000       
   Water     40.5            208          1000       
   Soil      57.4            416          1000       
   Sediment  0.0731          1.87e+003    0          
     Persistence Time: 252 hr




                    

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