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Home Page Flashcards Nitroethane C2H5NO2 structure - Flashcards

Nitroethane C2H5NO2 structure – Flashcards

Flashcard maker : Daniel Jimmerson

Molecular Formula C2H5NO2
Average mass 75.067 Da
Density 1.0±0.1 g/cm3
Boiling Point 109.2±3.0 °C at 760 mmHg
Flash Point 30.6±0.0 °C
Molar Refractivity 17.3±0.3 cm3
Polarizability 6.9±0.5 10-24cm3
Surface Tension 27.5±3.0 dyne/cm
Molar Volume 74.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -89 °C Alfa Aesar
      -89.5 °C Jean-Claude Bradley Open Melting Point Dataset 21162
      -89 °C Jean-Claude Bradley Open Melting Point Dataset 8085
      -89 °C Alfa Aesar A10855
      -90 °C LabNetwork LN00193062

    • Experimental Boiling Point:

      112-115 °C Alfa Aesar
      237 F (113.8889 °C)
      NIOSH KI5600000
      114 °C Oxford University Chemical Safety Data (No longer updated) More details
      112-115 °C Alfa Aesar A10855
      114-115 °C LabNetwork LN00193062

    • Experimental Ionization Potent:

      10.88 Ev NIOSH KI5600000

    • Experimental Flash Point:

      82 F (27.7778 °C)
      NIOSH KI5600000
      31 °C Oxford University Chemical Safety Data (No longer updated) More details
      30 °C Alfa Aesar
      30 °F (-1.1111 °C)
      Alfa Aesar A10855
      87 °C LabNetwork LN00193062

    • Experimental Freezing Point:

      -130 F (-90 °C)
      NIOSH KI5600000

    • Experimental Gravity:

      20 g/mL Merck Millipore 1680
      20 g/l Merck Millipore 1680, 806843
      1.046 g/mL Alfa Aesar A10855

    • Experimental Refraction Index:

      1.392 Alfa Aesar A10855

    • Experimental Solubility:

      5% NIOSH KI5600000
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      -90 °C J&K Scientific 225209
  • Miscellaneous

    • Appearance:

      Colorless, oily liquid with a mild, fruity odor. NIOSH KI5600000
      colourless oily liquid with an unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Contact with a variety of materials may cause fire or explosion,especially if heated. Incompatible with amines, strong acids,strong oxidizing agents, combustible materials, metal oxides, strong bases
      , alkalies. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      IPR-MUS LD50 310 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      10/20/2022 Alfa Aesar A10855
      10/20/2022 12:00:00 AM Alfa Aesar A10855
      10-20/22 Alfa Aesar A10855
      3 Alfa Aesar A10855
      9/25/1941 Alfa Aesar A10855
      9/25/1941 12:00:00 AM Alfa Aesar A10855
      9-25-41 Alfa Aesar A10855
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A10855
      H226-H302-H332 Alfa Aesar A10855
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A10855
      Safety glasses, good ventilation. Do not heat. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10855

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI5600000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI5600000

    • Symptoms:

      Dermatitis; in animals: lacrimation (discharge of tears); dyspnea (breathing difficulty), pulmonary rales, edema; liver, kidney injury; narcosis NIOSH KI5600000

    • Target Organs:

      Skin, respiratory system, central nervous system, kidneys, liver NIOSH KI5600000

    • Incompatibility:

      Amines; strong acids, alkalis & oxidizers; hydrocarbons; combustibles; metal oxides NIOSH KI5600000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH KI5600000

    • Exposure Limits:

      NIOSH REL : TWA 100 ppm (310 mg/m 3 ) OSHA PEL : TWA 100 ppm (310 mg/m 3 ) NIOSH KI5600000
  • Gas Chromatography

    • Retention Index (Kovats):

      602 (estimated with error: 83) NIST Spectra mainlib_227638, replib_363, replib_162445
      615.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 79243; 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
      615.97 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 79243; 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
      616.07 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 79243; 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
      616.25 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 79243; 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
      616.27 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 79243; 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
      616.67 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 79243; 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
      617.22 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 79243; 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
      617.81 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 79243; 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
      618.58 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 79243; 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
      619.51 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 79243; 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
      620.51 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 79243; 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
      634 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 90 C; CAS no: 79243; Active phase: SF-96; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 34(6), 1979, 902-905, In original 1170-1174.) NIST Spectra nist ri
      638 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 79243; Active phase: SF-96; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 34(6), 1979, 902-905, In original 1170-1174., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 110 C; CAS no: 79243; Active phase: SF-96; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 34(6), 1979, 902-905, In original 1170-1174.) NIST Spectra nist ri
      623 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 79243; Active phase: DC-200; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      566.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 79243; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      567.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 79243; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      572 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 79243; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      578.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 79243; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      592 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 79243; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      609 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 150 C; CAS no: 79243; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      598 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 79243; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      583 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 79243; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      590 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 79243; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1179.4 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1181.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1183.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1187.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1190.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1194.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1196.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1199.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 79243; Active phase: HP-Innowax; Phase thickness: 0.5 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
      1168 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 79243; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      590 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 79243; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      618 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 79243; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      623 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 79243; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1161 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 79243; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

    • Retention Index (Linear):

      636.89 (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: 40 C; End T: 300 C; CAS no: 79243; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 109.2±3.0 °C at 760 mmHg
Vapour Pressure: 29.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 30.6±0.0 °C
Index of Refraction: 1.383
Molar Refractivity: 17.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
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ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.12
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 37.62
Polar Surface Area: 46 Å2