ChemSpider 2D Image | Triacetin | C9H14O6

Triacetin

  • Molecular FormulaC9H14O6
  • Average mass218.204 Da
  • Monoisotopic mass218.079041 Da
  • ChemSpider ID13835706

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

1,2,3-Propanetriol triacetate
1,2,3-Propanetriol, triacetate [ACD/Index Name]
1,2,3-Propanetriyl triacetate [ACD/IUPAC Name]
1,2,3-Propantriyl-triacetat [German] [ACD/IUPAC Name]
1,2,3-Triacetoxypropane
102-76-1 [RN]
1VO1YOV1&1OV1 [WLN]
203-051-9 [EINECS]
glycerol triacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 4796 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a bitter taste Oxford University Chemical Safety Data (No longer updated) More details
      colourless oily liquid with a very slight, ethereal, fruity odour Food and Agriculture Organization of the United Nations 1,2,3-Triacetoxypropane
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 3000 mg kg-1, ORL-MUS LD50 1100 mg -1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Avoid unnecessary contact. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A17132
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A17132
  • Gas Chromatography
    • Retention Index (Kovats):

      1354 (estimated with error: 47) NIST Spectra mainlib_229309, replib_10230, replib_156355
      1285 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 102761; Active phase: OV-101; Data type: Kovats RI; Authors: Adam, S., Separation of mono- and di-saccharide derivatives by high-resolution gas chromatography, Z. Lebensm. Unters. Forsch., 173, 1981, 109-112.) NIST Spectra nist ri
      1282 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 102761; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
      1348 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 102761; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1305 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 102761; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1308 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 102761; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1310 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 102761; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1313 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 102761; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1305.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 102761; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1282 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 102761; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1344.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 102761; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: David, F.; Scanlan, F.; Sandra, P.; Szelewski, M., Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002.) NIST Spectra nist ri
      2029 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 102761; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1306 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 0.1 min; CAS no: 102761; Active phase: DB-1; Data type: Linear RI; Authors: Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 38(4), 1990, 1060-1063.) NIST Spectra nist ri
      1344 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 290 C; CAS no: 102761; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: David, F.; Scanlan, F.; Sandra, P., Retention time locking in flavor analysis, 2000.) 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: 258.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 148.9±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.97
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 36.97
Polar Surface Area: 79 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 187.9±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) =  0.36
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00524  (Modified Grain method)
    MP  (exp database):  78 deg C
    BP  (exp database):  259 deg C
    VP  (exp database):  2.48E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00829 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.152e+004
       log Kow used: 0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.8e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56100 mg/L
    Wat Sol (Exper. database match) =  58000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
   Exper Database: 1.23E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.991E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -6.299  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1662
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1376  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1436
   Biowin6 (MITI Non-Linear Model):   0.9877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9991
 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):  1.11 Pa (0.00829 mm Hg)
  Log Koa (Koawin est  ): 6.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  8.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  6.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4987 E-12 cm3/molecule-sec
      Half-Life =     1.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.06
      Log Koc:  1.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.172E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.997  days   
  Kb Half-Life at pH 7:     129.965  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.032E+004  hours   (2930 days)
    Half-Life from Model Lake : 7.672E+005  hours   (3.197E+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       0.264           30.2         1000       
   Water     38.8            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 553 hr




                    

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