Ethyl 4-nitrobenzoate C9H9NO4 structure

C9H9NO4 structure
Molecular Formula C9H9NO4
Average mass 195.172 Da
Density 1.3±0.1 g/cm3
Boiling Point 315.0±25.0 °C at 760 mmHg
Flash Point 148.2±25.2 °C
Molar Refractivity 49.2±0.3 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 46.9±3.0 dyne/cm
Molar Volume 155.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13398
      P261; P262 Biosynth W-100020
  • Gas Chromatography
    • Retention Index (Kovats):

      1555 (estimated with error: 89) NIST Spectra mainlib_234866, replib_281856, replib_156903
      1500 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      1501 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      1511 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      1522 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      1527 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      1521 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      2298 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      2334 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      2343 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      2307 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      2326 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      2351 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1493.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVI. Separation of C3-C5 Branched-Chain, C3-C6 Unsaturated and Ethyl and .omega.-Chloroethyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic acids on SE-30 and OV-351 Capillary Columns with Temperature Programming, J. Chromatogr., 357, 1986, 107-118.) NIST Spectra nist ri
      1491 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri
      1501 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 99774; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
    • Retention Index (Linear):

      1497 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 310 C; CAS no: 99774; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      2280 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 220 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C1-C12 n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 356, 1986, 285-299.) NIST Spectra nist ri
      2275 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 220 C; CAS no: 99774; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 360, 1986, 63-78.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 315.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 148.2±25.2 °C
Index of Refraction: 1.545
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.00
ACD/KOC (pH 5.5): 377.97
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.00
ACD/KOC (pH 7.4): 377.97
Polar Surface Area: 72 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 155.7±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) = 2.14
 Log Kow (Exper. database match) = 2.33
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 80.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.326 (Modified Grain method)
 MP (exp database): 57 deg C
 BP (exp database): 186.3 deg C
 Subcooled liquid VP: 0.646 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): 193.1
 log Kow used: 2.33 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 584.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.82E-007 atm-m3/mole
 Group Method: 2.03E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.336E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (exp database)
 Log Kaw used: -5.128 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.458
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5238
 Biowin2 (Non-Linear Model) : 0.8591
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6867 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3703
 Biowin6 (MITI Non-Linear Model): 0.1056
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3586
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 86.1 Pa (0.646 mm Hg)
 Log Koa (Koawin est ): 7.458
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.48E-008 
 Octanol/air (Koa) model: 7.05E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.26E-006 
 Mackay model : 2.79E-006 
 Octanol/air (Koa) model: 0.000563 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7168 E-12 cm3/molecule-sec
 Half-Life = 6.230 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 74.764 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.02E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 164.9
 Log Koc: 2.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.641E+000 L/mol-sec
 Kb Half-Life at pH 8: 4.890 days 
 Kb Half-Life at pH 7: 48.897 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.094 (BCF = 12.42)
 log Kow used: 2.33 (expkow database)

 Volatilization from Water:
 Henry LC: 2.03E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4031 hours (167.9 days)
 Half-Life from Model Lake : 4.409E+004 hours (1837 days)

 Removal In Wastewater Treatment:
 Total removal: 2.71 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.60 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.02 150 1000 
 Water 21 900 1000 
 Soil 77.8 1.8e+003 1000 
 Sediment 0.129 8.1e+003 0 
 Persistence Time: 1.22e+003 hr




 

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