ChemSpider 2D Image | 1-Nitropropane | C3H7NO2

1-Nitropropane

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID7615

More details:



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108-03-2 [RN]
1-Nitropropan [German] [ACD/IUPAC Name]
1-Nitropropane [ACD/IUPAC Name] [Wiki]
1-Nitropropane [French] [ACD/IUPAC Name]
Propane, 1-nitro- [ACD/Index Name]
104306-52-7 [RN]
1-Nitropan
1-Nitro-propane
1-NP
203-544-9 [EINECS]
More...

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

73788_FLUKA [DBID]
AI3-02264 [DBID]
CCRIS 1329 [DBID]
HSDB 2526 [DBID]
N22851_ALDRICH [DBID]
NCGC00091712-01 [DBID]
NSC 6363 [DBID]
NSC6363 [DBID]
UN2608 [DBID]
ZINC01693429 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a somewhat disagreeable odor. NIOSH TZ5075000
      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 455 mg kg-1, IPR-MUS LD50 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/21/22 Alfa Aesar A11975
      2/9/2013 12:00:00 AM Alfa Aesar A11975
      3 Alfa Aesar A11975
      9 Alfa Aesar A11975
      DANGER: FLAMMABLE, harmful if swallowed or inhaled. Alfa Aesar A11975
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11975
      H226-H302-H312-H332 Alfa Aesar A11975
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A11975
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11975
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ5075000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH TZ5075000
    • Symptoms:

      Irritation eyes; headache, nausea, vomiting, diarrhea; in animals: liver, kidney damage NIOSH TZ5075000
    • Target Organs:

      Eyes, central nervous system, liver, kidneys NIOSH TZ5075000
    • Incompatibility:

      Amines; strong acids, alkalis & oxidizers; hydrocarbons & other combustible materials; metal oxides NIOSH TZ5075000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation NIOSH TZ5075000
    • Exposure Limits:

      NIOSH REL : TWA 25 ppm (90 mg/m 3 ) OSHA PEL : TWA 25 ppm (90 mg/m 3 ) NIOSH TZ5075000
  • Gas Chromatography
    • Retention Index (Kovats):

      701 (estimated with error: 83) NIST Spectra mainlib_230054, replib_709, replib_125394
      702.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 108032; 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
      702.42 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 108032; 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
      702.92 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 108032; 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
      703.52 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 108032; 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
      704.26 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 108032; 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
      705.13 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 108032; 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
      706.13 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 108032; 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
      707.16 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 108032; 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
      708.43 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 108032; 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
      709.77 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 108032; 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
      711.18 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 108032; 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
      709.97 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 108032; Active phase: HP-101; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Garay, F., Application of a flow-tunable, serially coupled gas chromatographic capillary column system for the analysis of complex mixtures, Chromatographia Sup., 51, 2000, s108-s120.) NIST Spectra nist ri
      724 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 108032; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Moretti, P., The selectivity and polarity of carbon layer open tubular capillary columns modified with a polar liquid phase, J. Hi. Res. Chromatogr., 17, 1994, 31-36., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 108032; 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: 108032; 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: 120 C; CAS no: 108032; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Fernandez-Torres, A.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E., Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures, J. Chromatogr., 410, 1987, 13-29.) NIST Spectra nist ri
      710 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 0.25 m; Column type: Packed; Start T: 120 C; CAS no: 108032; Active phase: SE-30; Carrier gas: He; Substrate: Gas Chrom Q (100-120 mesh); Data type: Kovats RI; Authors: Kowalski, W.J., Free radical crosslinking of the gas chromatographic stationary phase containing europium chelates, Chromatographia, 34(5-8), 1992, 266-268.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 108032; 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
      723 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 90 C; CAS no: 108032; 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
      660.5 (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: 108032; 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
      667 (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: 108032; Active phase: Squalane; 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 type: Capillary; Start T: 200 C; CAS no: 108032; Active phase: Squalane; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gardella, L., Influence of temperature on the polarity of porous polymer beads stationary phases for gas chromatography, J. Chromatogr. A, 837, 1999, 153-170.) NIST Spectra nist ri
      678 (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: 108032; 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 type: Capillary; Start T: 200 C; CAS no: 108032; Active phase: Apolane; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gardella, L., Influence of temperature on the polarity of porous polymer beads stationary phases for gas chromatography, J. Chromatogr. A, 837, 1999, 153-170.) NIST Spectra nist ri
      683 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 108032; Active phase: Porapack Q; Carrier gas: H2; Data type: Kovats RI; Authors: Gawdzik, B.; Matynia, T., Characterization of methacrylic ester of p,p'-dihydroxydiphenylpropane diglicydyl ether - divinylbenzene porous copolymers for GC, Chromatographia, 38(9/10), 1994, 643-648.) NIST Spectra nist ri
      661.9 (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: 108032; 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
      665 (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: 108032; 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
      662 (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: 108032; 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
      665.1 (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: 108032; 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
      677 (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: 108032; 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
      686 (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: 108032; 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
      1227.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 108032; 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
      1230.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 108032; 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
      1233.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 108032; 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
      1237.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 108032; 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
      1241.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 108032; 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
      1246.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 108032; 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
      1248.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 108032; 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
      1251.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 108032; 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
      1216.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 108032; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Moretti, P., The selectivity and polarity of carbon layer open tubular capillary columns modified with a polar liquid phase, J. Hi. Res. Chromatogr., 17, 1994, 31-36.) NIST Spectra nist ri
      1279 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 108032; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Fernandez-Torres, A.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E., Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures, J. Chromatogr., 410, 1987, 13-29.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      707 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 108032; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      708 (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: 108032; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 108032; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      710 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 108032; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      711 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 108032; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108032; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 108032; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108032; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      706 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 108032; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      709 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 108032; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      715 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 108032; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      686 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108032; 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
      725 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108032; 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
      1220 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 108032; 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: 1.0±0.1 g/cm3
Boiling Point: 131.7±3.0 °C at 760 mmHg
Vapour Pressure: 11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.25
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.69
ACD/KOC (pH 7.4): 69.66
Polar Surface Area: 46 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 90.8±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-007  (Modified Grain method)
    Subcooled liquid VP: 4.56E-006 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):  4.245e+005
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -11.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.8493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5341
   Biowin6 (MITI Non-Linear Model):   0.7423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3708
 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):  0.000608 Pa (4.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0001 E-12 cm3/molecule-sec
      Half-Life =     0.891 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.81
      Log Koc:  1.972 

 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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+010  hours   (5.62E+008 days)
    Half-Life from Model Lake : 1.472E+011  hours   (6.131E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.16e-006       21.4         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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