ChemSpider 2D Image | Dimethyl terephthalate | C10H10O4

Dimethyl terephthalate

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID13863300

More details:



Featured data source



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

1,4-Benzenedicarboxylic acid, dimethyl ester [ACD/Index Name]
1,4-DIMETHYL PHTHALATE
120-61-6 [RN]
dimethyl benzene-1,4-dicarboxylate
DIMETHYL P-PHTHALATE
Dimethyl terephthalate [ACD/IUPAC Name] [Wiki]
Dimethyl-terephthalat [German] [ACD/IUPAC Name]
DMT
METHYL TEREPHTHALATE
tereftalato de dimetila [Portuguese]
More...

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

185124_ALDRICH [DBID]
36910_RIEDEL [DBID]
86440_FLUKA [DBID]
NCI-C50055 [DBID]
NSC 3503 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white chunks Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 > 3200 mg kg-1, SKN-GPG LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13220
  • Gas Chromatography
    • Retention Index (Kovats):

      1440 (estimated with error: 47) NIST Spectra mainlib_228185, replib_290670, replib_8514, replib_379154
      1461 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 125 C; CAS no: 120616; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1470 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 120616; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1480 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 175 C; CAS no: 120616; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1492 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 120616; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri
      1475 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 120616; 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
      1468 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 120616; Active phase: OV-1; Substrate: Gaschrom; Data type: Kovats RI; Authors: Fedoreev, S.A.; Maksimov, O.B., The study of the composition of aromatic esters by gas-liquid chromatography, Solid Fuel Chem. (Engl. Transl.), , 1977, 17-22, In original 24-30.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1473 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 120616; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98.) NIST Spectra nist ri
      1468 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 120616; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1475 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 120616; 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
      1457.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 120616; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Salbut, P.D.; Wielopolski, A., Analiza kwasow benzenokarboksylowych CZ. II. Ilosciowa chromatografia gazowa estrow metylowych, Chem. Anal. (Warsaw), 20, 1975, 303-310.) NIST Spectra nist ri
      1517.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; CAS no: 120616; Active phase: E-301; Carrier gas: He; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Antonishin, V.I.; Gumenetsky, V.V.; Tushnitsky, O.P.; Glonti, R.I., Composition of high molecular weught oxidation products of petroleum and the method of their analysis, Pet. Chem. USSR (Engl. Transl.), 14(4), 1974, 638-640, In original 638-640.) NIST Spectra nist ri
      1517.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.4 m; Column type: Packed; CAS no: 120616; Active phase: E-301; Substrate: Chromosorb W (8-0-100 mesh); Data type: Normal alkane RI; Authors: Jirak, J.; Dvoracek, J., Studium produktu oxidace pseudokumenu, Chem. Prum., 21, 1971, 554-558.) NIST Spectra nist ri
      1478.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 120616; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
    • Retention Index (Linear):

      1469 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 120616; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 285.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 148.0±7.9 °C
Index of Refraction: 1.515
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.74
ACD/KOC (pH 5.5): 325.66
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.74
ACD/KOC (pH 7.4): 325.66
Polar Surface Area: 53 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 165.2±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) =  1.66
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    MP  (exp database):  141 deg C
    BP  (exp database):  288 deg C
    VP  (exp database):  1.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.14 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):  561.1
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  19 mg/L (25 deg C)
        Exper. Ref:  BEMIS,AG ET AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7459.3 mg/L
    Wat Sol (Exper. database match) =  19.00
       Exper. Ref:  BEMIS,AG ET AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   6.14E-008  atm-m3/mole
   Exper Database: 1.34E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -2.261  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8556
   Biowin6 (MITI Non-Linear Model):   0.9114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  18.7 Pa (0.14 mm Hg)
  Log Koa (Koawin est  ): 4.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  7.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  6.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5738 E-12 cm3/molecule-sec
      Half-Life =    18.642 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.33
      Log Koc:  1.560 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.511  hours
    Half-Life from Model Lake :      198.8  hours   (8.283 days)

 Removal In Wastewater Treatment:
    Total removal:               8.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                6.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.6            447          1000       
   Water     25.6            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 387 hr




                    

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