m-nitroanisole C7H7NO3 structure

Flashcard maker : Richard Molina

C7H7NO3 structure
Molecular Formula C7H7NO3
Average mass 153.135 Da
Density 1.2±0.1 g/cm3
Boiling Point 256.3±13.0 °C at 760 mmHg
Flash Point 127.9±21.8 °C
Molar Refractivity 39.5±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 42.3±3.0 dyne/cm
Molar Volume 125.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      32-35 °C Merck Millipore 3569, 820882
      38 °C Jean-Claude Bradley Open Melting Point Dataset 13996
      38.5 °C Jean-Claude Bradley Open Melting Point Dataset 26966
    • Experimental Flash Point:

      36 °C TCI N0124
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-105559
      H302 Biosynth W-105559
      Warning Biosynth W-105559
  • Gas Chromatography
    • Retention Index (Kovats):

      1265 (estimated with error: 89) NIST Spectra mainlib_118574, replib_228553, replib_24619
    • Retention Index (Lee):

      228 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 555033; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1273 (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: 555033; 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
    • Retention Index (Linear):

      1346.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 555033; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 256.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 127.9±21.8 °C
Index of Refraction: 1.543
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.42
ACD/KOC (pH 5.5): 322.39
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.42
ACD/KOC (pH 7.4): 322.39
Polar Surface Area: 55 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 125.3±3.0 cm3

Click to predict properties on the Chemicalize site

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