Acetonitrile C2H3N structure

Flashcard maker : Larry Charles

Molecular Formula C2H3N
Average mass 41.052 Da
Density 0.7±0.1 g/cm3
Boiling Point 63.5±3.0 °C at 760 mmHg
Flash Point 5.6±0.0 °C
Molar Refractivity 11.2±0.3 cm3
Polarizability 4.5±0.5 10-24cm3
Surface Tension 22.8±3.0 dyne/cm
Molar Volume 54.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -48–45 °C Alfa Aesar
      -48 °C Alfa Aesar
      -46 °C Oxford University Chemical Safety Data (No longer updated) More details
      -46 °C Jean-Claude Bradley Open Melting Point Dataset 13100, 15569
      -43.8 °C Jean-Claude Bradley Open Melting Point Dataset 21309
      -46.5 °C Jean-Claude Bradley Open Melting Point Dataset 27745, 27746, 27747, 27748, 27749
      -45 °C Jean-Claude Bradley Open Melting Point Dataset 27745, 27746, 27747, 27748, 27749
      -48 °C Jean-Claude Bradley Open Melting Point Dataset 27745, 27746, 27747, 27748, 27749
      -47 °C Jean-Claude Bradley Open Melting Point Dataset 6322
      -48–45 °C Alfa Aesar 42879, 42311, 43166, 36423, 40972, 32470, 42880, 22927, 47138, 43440
      -48 °C Oakwood 035906
      -48 °C LabNetwork LN00162999
    • Experimental Boiling Point:

      80-82 °C Alfa Aesar
      179 F (81.6667 °C)
      NIOSH AL7700000
      80 °C Oxford University Chemical Safety Data (No longer updated) More details
      80-82 °C Alfa Aesar 42879, 42311, 43166, A19862, 36423, 40972, 32470, 42880, 22927, 47138, 43440
      81-82 °C Oakwood 035906
      81-82 °C LabNetwork LN00162999
    • Experimental Ionization Potent:

      12.2 Ev NIOSH AL7700000
    • Experimental Vapor Pressure:

      73 mmHg NIOSH AL7700000
    • Experimental LogP:

      -0.34 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      5 °C Alfa Aesar
      6 °C Oxford University Chemical Safety Data (No longer updated) More details
      5 °C Alfa Aesar
      5 °F (-15 °C)
      Alfa Aesar 42879, 42311, 43166, A19862, 36423, 40972, 32470, 42880, 22927, 47138, 43440
      2 °C Oakwood 035906
      10 °C LabNetwork LN00162999
    • Experimental Freezing Point:

      -49 F (-45 °C)
      NIOSH AL7700000
    • Experimental Gravity:

      0.786 g/mL Alfa Aesar 42879, 42311, 43166, A19862, 36423, 40972, 32470, 42880, 22927, 47138, 43440
      0.786 g/mL Oakwood 035906
      0.78 g/mL Fluorochem
      0.78 g/l Fluorochem 995231
    • Experimental Refraction Index:

      1.344 Alfa Aesar A19862, 43440, 43166, 42880, 42879, 42311, 40972, 36423, 32470, 22927
    • Experimental Solubility:

      Miscible NIOSH AL7700000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -48 °C J&K Scientific 951025, 985390, 925301, 134752, 932537, 979255
  • Miscellaneous
    • Appearance:

      Colorless liquid with an aromatic odor. NIOSH AL7700000
      colourless liquid with ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable. Incompatible with alkali metals, acids, bases, reducing agents and oxidizing agents. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2460 mg kg-1 , ORL-RBT LD50 50 mg kg-1 , SCU-RAT LD50 5000 mg kg-1 , IVN-RAT LD50 1680 mg kg-1 , SCU-MUS LD50 4480 mg kg-1 , ORL-CAT LD50 200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/21/22-36 Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, 47138, A19862
      16-36/37 Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, 47138, A19862
      3 Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, 47138, A19862
      Danger Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, 47138, A19862
      DANGER: FLAMMABLE, causes cyanosis, skin and eye irritation Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, A19862
      F,Xn Abblis Chemicals AB1007262
      H225-H302-H312-H332-H319 Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, 47138, A19862
      P210-P261-P303+P361+P353-P305+P351+P338-P403+P235-P501a Alfa Aesar 22927, 32470, 36423, 40972, 42311, 42879, 42880, 43166, 43440, 47138, A19862
      Safety glasses. Good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AL7700000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AL7700000
    • Symptoms:

      Irritation nose, throat; asphyxia; nausea, vomiting; chest pain; lassitude (weakness, exhaustion); stupor, convulsions; in animals: liver, kidney damage NIOSH AL7700000
    • Target Organs:

      respiratory system, cardiovascular system, central nervous system, liver, kidneys NIOSH AL7700000
    • Incompatibility:

      Strong oxidizers NIOSH AL7700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH AL7700000
    • Exposure Limits:

      NIOSH REL : TWA 20 ppm (34 mg/m 3 ) OSHA PEL ?: TWA 40 ppm (70 mg/m 3 ) NIOSH AL7700000
  • Gas Chromatography
    • Retention Index (Kovats):

      465 (estimated with error: 83) NIST Spectra mainlib_228221, replib_18850, replib_290896, replib_379480
      452.35 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.53 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.71 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.72 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      452.92 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.18 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.32 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      453.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      454.45 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      454.52 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      455.25 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      455.45 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      455.74 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 75058; Active phase: HP-1; Carrier gas: N2; Phase thickness: 3 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      456.69 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 180 C; CAS

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