ChemSpider 2D Image | Triethyl citrate | C12H20O7

Triethyl citrate

  • Molecular FormulaC12H20O7
  • Average mass276.283 Da
  • Monoisotopic mass276.120911 Da
  • ChemSpider ID13850879

More details:






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

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester [ACD/Index Name]
201-070-7 [EINECS]
2OV1XQVO2&1VO2 [WLN]
77-93-0 [RN]
Citrate de triéthyle [French] [ACD/IUPAC Name]
Citric acid triethyl ester
Citric acid, triethyl ester
Triethyl citrate [ACD/IUPAC Name] [Wiki]
Triethyl-2-hydroxypropan-1,2,3-tricarboxylat
Triethylcitrat [German] [ACD/IUPAC Name]
More...

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

109290_ALDRICH [DBID]
27500_FLUKA [DBID]
NSC 8907 [DBID]
W308307_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1808 (estimated with error: 89) NIST Spectra mainlib_229549, replib_69960, replib_189977, replib_285567
      1655 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 77930; 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
    • Retention Index (Normal Alkane):

      1627 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 77930; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1655 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77930; 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
      1630.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 77930; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) 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: 294.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 95.4±11.7 °C
Index of Refraction: 1.462
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 93.51
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.98
ACD/KOC (pH 7.4): 93.50
Polar Surface Area: 99 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 234.6±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000198  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  294 deg C
    VP  (exp database):  6.87E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.824e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.5e+004 mg/L ( deg C)
        Exper. Ref:  HAWLEY'S COND. CHEM. DICT. (1993)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62059 mg/L
    Wat Sol (Exper. database match) =  65000.00
       Exper. Ref:  HAWLEY'S COND. CHEM. DICT. (1993)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.84E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -6.804  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2373
   Biowin6 (MITI Non-Linear Model):   0.9889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9086
 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):  0.0916 Pa (0.000687 mm Hg)
  Log Koa (Koawin est  ): 7.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  3.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.000267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3255 E-12 cm3/molecule-sec
      Half-Life =     1.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.35
      Log Koc:  1.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.349E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.628  years  
  Kb Half-Life at pH 7:      16.279  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.534E+005  hours   (1.056E+004 days)
    Half-Life from Model Lake : 2.765E+006  hours   (1.152E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0876          35           1000       
   Water     38.1            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 576 hr




                    

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