ChemSpider 2D Image | Nitromethane | CH3NO2

Nitromethane

  • Molecular FormulaCH3NO2
  • Average mass61.040 Da
  • Monoisotopic mass61.016376 Da
  • ChemSpider ID6135

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13031-32-8 [RN]
200-876-6 [EINECS]
235-892-2 [EINECS]
75-52-5 [RN]
CH3NO2 [Formula]
MeNO2 [Formula]
Methane, nitro- [ACD/Index Name]
Nitrometan [Polish]
Nitromethan [German] [ACD/IUPAC Name]
Nitromethane [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02484_FLUKA [DBID]
108170_ALDRICH [DBID]
154946_ALDRICH [DBID]
230731_ALDRICH [DBID]
270423_ALDRICH [DBID]
360554_SIAL [DBID]
73478_FLUKA [DBID]
AI3-00111 [DBID]
CCRIS 1205 [DBID]
HSDB 106 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, oily liquid with a disagreeable odor. NIOSH PA9800000
      Colourless oily liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      May detonate if sensitized by amines, alkalies, strong acids,high temperatures or adiabatic compression. The dry alkali or amine saltsare shock-sensitive and the sodium salt ignites on contact with wa ter. Incompatible with amines, strong acids, strong bases, strong oxidizing agents, strong reducing agents, copper, copper alloys, lead, lead alloys.Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 940 mg kg-1, ORL-MUS LD50 950 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      3 Alfa Aesar A11806
      41 Alfa Aesar A11806
      5/10/2022 Alfa Aesar A11806
      5/10/2022 12:00:00 AM Alfa Aesar A11806
      5-10-22 Alfa Aesar A11806
      DANGER: FLAMMABLE, causes CNS injury, lung & eye irritation Alfa Aesar A11806
      H226-H302 Alfa Aesar A11806
      Must not be used without carrying out a prior risk assessment.Safety glasses (face mask if working with anythingother than trivial amounts) and good ventilation required. Oxford University Chemical Safety Data (No longer updated) More details
      P260-P370+P380+P375 Alfa Aesar A11806
      Warning Alfa Aesar A11806
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PA9800000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH PA9800000
    • Symptoms:

      Dermatitis; in animals: irritation eyes, respiratory system; convulsions, narcosis; liver damage NIOSH PA9800000
    • Target Organs:

      Eyes, skin, central nervous system, liver NIOSH PA9800000
    • Incompatibility:

      Amines; strong acids, alkalis & oxidizers; hydrocarbons & other combustible materials; metallic oxides [Note: Slowly corrodes steel & copper when wet.] NIOSH PA9800000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH PA9800000
    • Exposure Limits:

      NIOSH REL : See Appendix D OSHA PEL : TWA 100 ppm (250 mg/m 3 ) NIOSH PA9800000
  • Gas Chromatography
    • Retention Index (Kovats):

      526.13 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 75525; 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
      527.75 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75525; 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
      527.85 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75525; 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
      527.88 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 75525; 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
      528.15 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75525; 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
      528.16 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 75525; 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
      528.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 75525; 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
      528.66 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75525; 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
      529.26 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 75525; 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
      530.05 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 75525; 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
      531.15 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 75525; 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
      556 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 403 K; CAS no: 75525; Active phase: OV-1; Carrier gas: He or N2; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Gurevich, K.B.; Roshchina, T.M., G as chromatography study of silica modified with polyfluoroalkyl groups, J. Chromatogr. A, 1008, 2003, 97-103.) NIST Spectra nist ri
      543.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; CAS no: 75525; Active phase: SPB-1; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Timossi, A.; Gerbino, T.C., Gas Chromatographic Separation of Halogenated Compounds on Non-Polar and Polar Wide Bore Capillary Columns, J. Chromatogr., 454, 1988, 129-143.) NIST Spectra nist ri
      536 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 75525; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      565 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 75525; 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: 75525; 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: 90 C; CAS no: 75525; 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
      500 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75525; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Classification of the "Polarity" of porous polymer bead stationary phases by comparison with squalane and apolane standard liquid phases, J. Chromatogr., 269, 1983, 153-160., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 75525; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Classification of the "Polarity" of porous polymer bead stationary phases by comparison with squalane and apolane standard liquid phases, J. Chromatogr., 269, 1983, 153-160.) NIST Spectra nist ri
      512 (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: 75525; 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
      1178.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75525; 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
      1179.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75525; 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
      1180.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 75525; 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
      1182.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75525; 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
      1184.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 75525; 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
      1187.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75525; 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
      1188.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 75525; 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: 120 C; CAS no: 75525; 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
      1159 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 10 m; Column type: Capillary; CAS no: 75525; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Slizhov, Yu.G.; Gavrilenko, M.A., Effect of thermal treatment of poly(ethylene glycol) modified with europium acetylacetonate on its chromatographic properties, Russ. J. Phys. Chem. (Engl. Transl.), 75(6), 2001, 1012-1013, In original 1120-1121.) NIST Spectra nist ri
      1160.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; CAS no: 75525; Active phase: Supelcowax-10; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Timossi, A.; Gerbino, T.C., Gas Chromatographic Separation of Halogenated Compounds on Non-Polar and Polar Wide Bore Capillary Columns, J. Chromatogr., 454, 1988, 129-143.) NIST Spectra nist ri
      1172 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 75525; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      531 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75525; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75525; 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
      487 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75525; 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
      526 (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: 75525; 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
      521 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (4min) =>10C/min => 200C => 50C/min => 250C; CAS no: 75525; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Schuberth, J., Joint use of retention index and mass spectrum in postmortem tests for volatile organics by headspace capillary gas chromatography with ion-trap detection, J. Chromatogr. A, 674, 1994, 63-71., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 75525; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      565 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75525; Active phase: OV-1; 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
      566.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 75525; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      1177 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; CAS no: 75525; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003.) NIST Spectra nist ri
      1165.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 10 min; CAS no: 75525; Active phase: CP-Wax 52CB; Carrier gas: N2; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Houeto, P.; Borron, S.W.; Marliere, F.; Baud, F.J.; Levillain, P., Development of a method for measuring volatile organic compounds in the blood of fire victims using 'Purge and Trap' gas chromatography, Indoor+Built Environ., 10, 2001, 62-69.) NIST Spectra nist ri
      1154 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75525; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 85.1±3.0 °C at 760 mmHg
Vapour Pressure: 78.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.358
Molar Refractivity: 12.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.88
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.84
Polar Surface Area: 46 Å2
Polarizability: 5.0±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 57.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-006  (Modified Grain method)
    Subcooled liquid VP: 2.22E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1638e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.7328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3188
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.0063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2648 E-12 cm3/molecule-sec
      Half-Life =     8.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.32
      Log Koc:  1.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+010  hours   (8.212E+008 days)
    Half-Life from Model Lake :  2.15E+011  hours   (8.959E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.74e-007       203          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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