Found 244 results

Search term: MF = 'C_{6}H_{14}O_{3}'

ChemSpider 2D Image | MFCD00004538 | C6H14O3

MFCD00004538

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID7796

More details:






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

1,1'-Dimethyldiethylene glycol
1,1'-Oxybis(2-propanol)
1,1'-Oxydi(2-propanol) [ACD/IUPAC Name]
1,1'-Oxydi(2-propanol) [German] [ACD/IUPAC Name]
1,1'-Oxydi(2-propanol) [French] [ACD/IUPAC Name]
1,1'-Oxydipropan-2-ol
203-821-4 [EINECS]
2-Propanol, 1,1'-oxybis- [ACD/Index Name]
Di(propylene glycol)
More...

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

D5SV08985Z [DBID]
UNII:D5SV08985Z [DBID]
AI3-01233 [DBID]
BRN 1698372 [DBID]
HSDB 2854 [DBID]
NSC 8688 [DBID]
NSC8688 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 15000 mg kg-1, IPR-RAT LD50 10000 mg kg-1, IVN-RAT LD50 5800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18716
      None. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1018 (estimated with error: 89) NIST Spectra mainlib_20943, replib_291415, replib_161651
      1014.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110985; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      989.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110985; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Linear):

      1003 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 110985; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 230.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 137.8±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.92
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.92
Polar Surface Area: 50 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 129.7±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0073  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-40 deg C
    BP  (exp database):  230.5 deg C
    VP  (exp database):  3.19E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.107e+005
       log Kow used: -0.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-009  atm-m3/mole
   Group Method:   6.58E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -6.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6538
   Biowin2 (Non-Linear Model)     :   0.4774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6350
   Biowin6 (MITI Non-Linear Model):   0.7776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4055
 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):  4.25 Pa (0.0319 mm Hg)
  Log Koa (Koawin est  ): 6.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-007 
       Octanol/air (Koa) model:  3.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-005 
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  3.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3336 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.09E-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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+005  hours   (7893 days)
    Half-Life from Model Lake : 2.067E+006  hours   (8.611E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0781          8.19         1000       
   Water     39.5            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 552 hr




                    

Click to predict properties on the Chemicalize site






Advertisement