Ethyl 3-nitrobenzoate C9H9NO4 structure – Flashcards

Flashcard maker : Jill Lopez

C9H9NO4 structure
Molecular Formula C9H9NO4
Average mass 195.172 Da
Density 1.3±0.1 g/cm3
Boiling Point 298.7±13.0 °C at 760 mmHg
Flash Point 137.0±21.8 °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 data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      40-43 °C Alfa Aesar
      47 °C Jean-Claude Bradley Open Melting Point Dataset 26765
      42 °C Jean-Claude Bradley Open Melting Point Dataset 7093
      41-42 °C Matrix Scientific
      40-43 °C Alfa Aesar A10626
      41-42 °C Matrix Scientific 057074
      41-42 °C SynQuest 73575, 4654-1-10
    • Experimental Boiling Point:

      297-298 °C Alfa Aesar
      297-298 °C Alfa Aesar A10626
    • Experimental LogP:

      2.35 Vitas-M STK397382
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10626
      IRRITANT Matrix Scientific 057074
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1555 (estimated with error: 89) NIST Spectra mainlib_118330, replib_234865

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

Density: 1.3±0.1 g/cm3
Boiling Point: 298.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 137.0±21.8 °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: 2.35
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.20
ACD/KOC (pH 5.5): 379.96
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.20
ACD/KOC (pH 7.4): 379.96
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

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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