Dimethyl isophthalate C10H10O4 structure – Flashcards

Flashcard maker : Shelby Arnold

C10H10O4 structure
Molecular Formula C10H10O4
Average mass 194.184 Da
Density 1.2±0.1 g/cm3
Boiling Point 285.0±8.0 °C at 760 mmHg
Flash Point 148.0±7.9 °C
Molar Refractivity 49.8±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 40.6±3.0 dyne/cm
Molar Volume 165.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      69 °C TCI I0157
      67-70 °C Alfa Aesar
      65-68 °C Merck Millipore 1586, 804791
      67.5 °C Jean-Claude Bradley Open Melting Point Dataset 18534
      69 °C Jean-Claude Bradley Open Melting Point Dataset 6905
      67-70 °C Alfa Aesar B23779
      64-68 °C (Literature) LabNetwork LN00224981
    • Experimental Boiling Point:

      282 °C Alfa Aesar
      282 °C Alfa Aesar B23779
      124 °C / 12.0016 mmHg (277.7939 °C / 760 mmHg)
      LabNetwork LN00224981
    • Experimental LogP:

      2.449 Vitas-M STK431255
    • Experimental Flash Point:

      138 °C Alfa Aesar
      138 °C Alfa Aesar
      138 °F (58.8889 °C)
      Alfa Aesar B23779
      138 °C LabNetwork LN00224981
    • Experimental Gravity:

      1.194 g/mL Alfa Aesar B23779
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      69 °C TCI
      69 °C TCI I0157
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-33363]
    • Safety:

      20/21/22 Novochemy
      [NC-33363]
      20/21/36/37/39 Novochemy
      [NC-33363]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23779
      GHS07; GHS09 Novochemy
      [NC-33363]
      H332; H403 Novochemy
      [NC-33363]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-33363]
      Warning Novochemy
      [NC-33363]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23779
      Xn Novochemy
      [NC-33363]
  • Gas Chromatography
    • Retention Index (Kovats):

      1440 (estimated with error: 47) NIST Spectra mainlib_107396, replib_229087, replib_379169, replib_8513
      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: 125 C; CAS no: 1459934; 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
      1479 (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: 1459934; 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
      1488 (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: 1459934; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 1459934; 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
      1499 (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: 1459934; 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
      1512 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 1459934; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      1478 (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: 1459934; 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 (Lee):

      256.92 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 1459934; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1479 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1459934; 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
      1457 (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: 1459934; 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
      1488 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 1459934; 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
      1468.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 1459934; 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: 1459934; 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: 1459934; 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
      1495.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 1459934; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1476 (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: 1459934; 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: 2.45
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.66
ACD/KOC (pH 5.5): 324.90
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.66
ACD/KOC (pH 7.4): 324.90
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

 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): 0.00201 (Modified Grain method)
 MP (exp database): 67.5 deg C
 BP (exp database): 282 deg C
 Subcooled liquid VP: 0.00505 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1778
 log Kow used: 1.66 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 290 mg/L ( deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7459.3 mg/L
 Wat Sol (Exper. database match) = 290.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 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
 Henrys LC [VP/WSol estimate using EPI values]: 2.889E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.66 (KowWin est)
 Log Kaw used: -5.038 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.698
 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): 0.673 Pa (0.00505 mm Hg)
 Log Koa (Koawin est ): 6.698
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.46E-006 
 Octanol/air (Koa) model: 1.22E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000161 
 Mackay model : 0.000356 
 Octanol/air (Koa) model: 9.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6365 E-12 cm3/molecule-sec
 Half-Life = 16.805 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000259 (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 : 2.278E-001 L/mol-sec
 Kb Half-Life at pH 8: 35.212 days 
 Kb Half-Life at pH 7: 352.118 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.581 (BCF = 3.809)
 log Kow used: 1.66 (estimated)

 Volatilization from Water:
 Henry LC: 6.14E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.329E+004 hours (553.7 days)
 Half-Life from Model Lake : 1.451E+005 hours (6046 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 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 1.05 403 1000 
 Water 28.2 360 1000 
 Soil 70.6 720 1000 
 Sediment 0.0739 3.24e+003 0 
 Persistence Time: 614 hr




 

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