ChemSpider 2D Image | Triacetin | C9H14O6

Triacetin

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

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Featured data source



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]
836
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00661 [DBID]
BRN 1792353 [DBID]
D00384 [DBID]
DivK1c_000740 [DBID]
FEMA No. 2007 [DBID]
FEMA Number 2007 [DBID]
HSDB 585 [DBID]
KBio1_000740 [DBID]
KBio2_001361 [DBID]
KBio2_003929 [DBID]
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  • 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      colourless liquid with a bitter taste Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 3000 mg kg-1, ORL-MUS LD50 1100 mg -1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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
    • Target Organs:

      Antifungal TargetMol T0730
    • Chemical Class:

      A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor derm atophyte infections. ChEBI CHEBI:9661
    • Bio Activity:

      Microbiology & Virology TargetMol T0730
      Others MedChem Express HY-B0896
      Others TargetMol T0730
      Triacetin is an artificial chemical compound, is the triester of glycerol and acetic acid, and is the second simplest fat after triformin. MedChem Express http://www.medchemexpress.com/Bisoctrizole.html, HY-B0896
  • 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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