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Home Page Flashcards 4,4-bipyridyl C10H8N2 structure - Flashcards

4,4-bipyridyl C10H8N2 structure – Flashcards

Flashcard maker : Steven Colyer

C10H8N2 structure
Molecular Formula C10H8N2
Average mass 156.184 Da
Density 1.1±0.1 g/cm3
Boiling Point 304.8±0.0 °C at 760 mmHg
Flash Point 104.3±12.0 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 141.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      112 °C TCI B0469
      111-114 °C Alfa Aesar
      109-113 °C Merck Millipore 3295, 820158
      111 °C Jean-Claude Bradley Open Melting Point Dataset 26717
      113 °C Jean-Claude Bradley Open Melting Point Dataset 4392
      111-114 °C Alfa Aesar A10187
      109-114 °C SynQuest 80831, 3H32-1-1K
      99-110 °C Oakwood 068344
      111 °C Biosynth D-7300
      99-110 °C LabNetwork LN00182898

    • Experimental Boiling Point:

      304-305 °C Alfa Aesar A10187
      304-305 °C SynQuest 3H32-1-1K

    • Experimental Solubility:

      -1.54 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      112 °C TCI
      112 °C TCI B0469
  • Miscellaneous

    • Appearance:

      Not Available Novochemy
      [NC-29487]

    • Safety:

      20/21/22 Novochemy
      [NC-29487]
      20/21/36/37/39 Novochemy
      [NC-29487]
      21-25 Alfa Aesar A10187
      36/37-45 Alfa Aesar A10187
      6.1 Alfa Aesar A10187
      Danger Alfa Aesar A10187
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10187
      GHS07; GHS09 Novochemy
      [NC-29487]
      H301-H311 Alfa Aesar A10187
      H332; H403 Novochemy
      [NC-29487]
      IRRITANT Matrix Scientific 085014
      P280-P301+P310-P361-P312-P405-P501a Alfa Aesar A10187
      P332+P313; P305+P351+P338 Novochemy
      [NC-29487]
      R52/53 Novochemy
      [NC-29487]
      T Abblis Chemicals AB1005082
      Toxic/Irritant/Hygroscopic/Store under Argon SynQuest 3H32-1-1K, 80831
      Warning Novochemy
      [NC-29487]
  • Gas Chromatography

    • Retention Index (Kovats):

      1355 (estimated with error: 83) NIST Spectra mainlib_228653, replib_73542, replib_78050, replib_197502
      1507 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 553264; 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

    • Retention Index (Normal Alkane):

      1507 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 553264; 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

    • Retention Index (Linear):

      2453 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 553264; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 304.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 104.3±12.0 °C
Index of Refraction: 1.581
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.96
ACD/KOC (pH 5.5): 139.33
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 7.00
ACD/KOC (pH 7.4): 140.13
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 141.2±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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