ChemSpider 2D Image | glycerin | C3H8O3

glycerin

  • Molecular FormulaC3H8O3
  • Average mass92.094 Da
  • Monoisotopic mass92.047340 Da
  • ChemSpider ID733

More details:



Featured data source



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

1,2,3-Propanetriol [ACD/Index Name]
1,3-Propanediol [ACD/Index Name] [ACD/IUPAC Name]
200-289-5 [EINECS]
203-809-9 [EINECS]
56-81-5 [RN]
8043-29-6 [RN]
Bulbold [Trade name]
Cristal [Trade name]
Glicerol [Spanish] [INN]
More...

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

2525 [DBID]
444 [DBID]
CHEBI:17754 [DBID]
MA8050000 [DBID]
PDC6A3C0OX [DBID]
E 422 [DBID]
Emery 916 [DBID]
Pricerine 9091 [DBID]
15523_RIEDEL [DBID]
15524_RIEDEL [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      967 (estimated with error: 41) NIST Spectra mainlib_118748, replib_19598, replib_229308
    • Retention Index (Normal Alkane):

      2301.1 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 56815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
      2300 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; End time: 30 min; CAS no: 56815; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Okuno, Y., Volatile components from the roots of Scrophularia ningpoensis Hemsl., Flavour Fragr. J., 18, 2003, 398-400.) NIST Spectra nist ri
      2302.6 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 56815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri
    • Retention Index (Linear):

      2322 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 56815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      2314 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 56815; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.4±6.0 kJ/mol
Flash Point: 160.0±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.73
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.73
Polar Surface Area: 61 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 70.9±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) =  -1.65
    Log Kow (Exper. database match) =  -1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-005  (Modified Grain method)
    MP  (exp database):  18.2 deg C
    BP  (exp database):  290 deg C
    VP  (exp database):  1.68E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-009  atm-m3/mole
   Group Method:   1.51E-015  atm-m3/mole
   Exper Database: 1.73E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.671E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (exp database)
  Log Kaw used:  -6.150  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1799
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4756  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9697
   Biowin6 (MITI Non-Linear Model):   0.9744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1205
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 4.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  6.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  4.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7343 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (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: -1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.248E+004  hours   (1353 days)
    Half-Life from Model Lake : 3.544E+005  hours   (1.477E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.49            13.7         1000       
   Water     36.3            208          1000       
   Soil      63.2            416          1000       
   Sediment  0.0627          1.87e+003    0          
     Persistence Time: 343 hr




                    

Click to predict properties on the Chemicalize site






Advertisement