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Home Page Flashcards Benzene C6H6 structure - Flashcards

Benzene C6H6 structure – Flashcards

Flashcard maker : Kaitlynn Baldwin

Molecular Formula C6H6
Average mass 78.112 Da
Density 0.9±0.1 g/cm3
Boiling Point 78.8±7.0 °C at 760 mmHg
Flash Point -11.1±0.0 °C
Molar Refractivity 26.3±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 89.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      5 °C Alfa Aesar
      5.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      6 °C Jean-Claude Bradley Open Melting Point Dataset 13181
      5.51 °C Jean-Claude Bradley Open Melting Point Dataset 27827, 27828, 27829, 27830, 27831
      5.49 °C Jean-Claude Bradley Open Melting Point Dataset 27827, 27828, 27829, 27830, 27831
      5.6 °C Jean-Claude Bradley Open Melting Point Dataset 27827, 27828, 27829, 27830, 27831
      5.5 °C Jean-Claude Bradley Open Melting Point Dataset 15595, 22481, 27827, 27828, 27829, 27830, 27831
      5 °C Jean-Claude Bradley Open Melting Point Dataset 6413
      5 °C Alfa Aesar L14012, 47151, 33290, 43817, 33291, 39196
      5.5 °C LabNetwork LN00164622

    • Experimental Boiling Point:

      80 °C Alfa Aesar
      176 F (80 °C)
      NIOSH CY1400000
      80 °C Oxford University Chemical Safety Data (No longer updated) More details
      80 °C Alfa Aesar L14012, 47151, 33290, 43817, 33291, 39196
      80-80.2 °C SynQuest 1600-1-09
      80 °C LabNetwork LN00164622

    • Experimental Ionization Potent:

      9.24 Ev NIOSH CY1400000

    • Experimental Vapor Pressure:

      75 mmHg NIOSH CY1400000

    • Experimental LogP:

      2.13 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

    • Experimental Flash Point:

      5 °C TCI B0020, Q0038
      12 F (-11.1111 °C)
      NIOSH CY1400000
      -11 °C Oxford University Chemical Safety Data (No longer updated) More details
      -11 °C Alfa Aesar
      -11 °F (-23.8889 °C)
      Alfa Aesar L14012, 47151, 33290, 43817, 33291, 39196
      -11 °C SynQuest 1600-1-09
      -11 °C LabNetwork LN00164622

    • Experimental Freezing Point:

      42 F (5.5556 °C)
      NIOSH CY1400000

    • Experimental Gravity:

      0.874 g/mL Alfa Aesar L14012, 47151, 33290, 43817, 33291, 39196
      0.88 g/mL SynQuest 1600-1-09

    • Experimental Refraction Index:

      1.501 Alfa Aesar 43817, 39196, 33291, 33290, L14012

    • Experimental Solubility:

      0.07% NIOSH CY1400000
  • Miscellaneous

    • Appearance:

      Colorless to light-yellow liquid with an aromatic odor. [Note: A solid below 42F.] NIOSH CY1400000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Substances to be avoided include strong oxidizing agents, sulfuric acid, nitric acid, halogens. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 930 mg kg-1, IPR-MUS LD50 340 mg kg-1, ORL-MUS LD50 4700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      3 Alfa Aesar 33290, 33291, 39196, 43817, 47151, L14012
      45-46-11-36/38-48/23/24/25-65 Alfa Aesar 33290, 33291, 39196, 43817, 47151, L14012
      53-45 Alfa Aesar 33290, 33291, 39196, 43817, 47151, L14012
      53-9-16-20-23-26-33-36/37/39-45-60 Alfa Aesar 33290, 33291, 39196, 43817, 47151
      Danger Alfa Aesar 33290, 33291, 39196, 43817, 47151, L14012
      DANGER: CONTAINS BENZENE, CANCER HAZARD Alfa Aesar 33290, 33291, 39196, 43817
      DANGER: FLAMMABLE, cancer risk, causes narcosis, irritation Alfa Aesar 33290, 33291, 39196, 43817
      F,T Abblis Chemicals AB1007259
      FLAMMABLE / TOXIC Alfa Aesar L14012
      H225-H340-H350-H372-H304-H315-H319 Alfa Aesar 33290, 33291, 39196, 43817, 47151, L14012
      Highly Flammable/Toxic/Irritant/Carcinogenic/Mutagenic SynQuest 1600-1-09
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 33290, 33291, 39196, 43817, 47151, L14012
      Safety glasses, gloves, good ventilation. Thought shouldbe given to using an alternative, safer product. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Highly Flammable SynQuest 1600-1-09

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH CY1400000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH CY1400000

    • Symptoms:

      Irritation eyes, skin, nose, respiratory system; dizziness; headache, nausea, staggered gait; anorexia, lassitude (weakness, exhaustion); dermatitis; bone marrow depression; [potential occupational ca
      rcinogen] NIOSH CY1400000

    • Target Organs:

      Eyes, skin, respiratory system, blood, central nervous system, bone marrow Cancer Site [leukemia] NIOSH CY1400000

    • Incompatibility:

      Strong oxidizers, many fluorides & perchlorates, nitric acid NIOSH CY1400000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH CY1400000

    • Exposure Limits:

      NIOSH REL : Ca TWA 0.1 ppm ST 1 ppm See Appendix A OSHA PEL : [1910.1028] TWA 1 ppm ST 5 ppm See Appendix F NIOSH CY1400000
  • Gas Chromatography

    • Retention Index (Kovats):

      647 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 96 C; CAS no: 71432; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 38(11), 1983, 2023-2026., 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: 71432; 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: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 60 C; CAS no: 71432; Active phase: SE-30; Substrate: Chromaton N-AW-GMDS; Data type: Kovats RI; Authors: Vylegzhanina, G.F.; Keiser, L.S., Determination of the heats of solution of the insecticide gardona and its metabolites in the stationary phase and their Kovats retention indices, Zh. Anal. Khim., 31(1), 1976, 171-173, In original 195-198., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 71432; Active phase: BP-1; Data type: Kovats RI; Authors: SGE, Guide to GC column selection, 2005., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 30 C; CAS no: 71432; Active phase: OV-101; Data type: Kovats RI; Authors: Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 6(10), 1983, 577-580.) NIST Spectra nist ri
      645 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 71432; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 70 C; CAS no: 71432; Active phase: Squalane; Substrate: Untreated celite; Data type: Kovats RI; Authors: Evans, M.B., Retention indices of solutes on squalane, dinonyl phthalate, and polyethylene glycol 400, J. Gas Chromatogr., , 1966, 1-3., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 70 C; CAS no: 71432; Active phase: Squalane; Carrier gas: He; Substrate: Risorb (0.2-0.3 mm); Data type: Kovats RI; Authors: Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 44(5), 1989, 749-754., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 80 C; CAS no: 71432; Active phase: Squalane; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gas-liquide. I. Calcul des coefficients d’activite relatifs et des indices de retention de quelques hydrocarbures aromatiques, Bull. Soc. Chim. Fr., 4, 1967, 1395-1405., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      646.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      648.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 10 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      650.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 71432; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur’yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      651.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 0 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      652.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 71432; Active phase: OV-1; Carrier gas: H2; Data type: Kovats RI; Authors: Chien, C.-F.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-1 and SE-30 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 539-543.) NIST Spectra nist ri
      657.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 20 C; CAS no: 71432; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 81, 2005, 184-190.) NIST Spectra nist ri
      638 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 71432; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D., Conversion of linear retention indices into logarithmic retention indices, J. Chromatogr., 211, 1981, 239-242., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 71432; Active phase: Squalane; Data type: Kovats RI; Authors: Gaumann, T.; Bonzo, R., The gas-chromatographic retention indices of deuterated compounds, Helv. Chim. Acta, 56(3), 1973, 1165-1176., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 71432; Active phase: SE-30; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Finkelstein, E.E.; Kolosova, E.A.; Kartashev, A.V.; Rashkin, S.V., Structural analogy method in studies of adamantanes, J. Struct. Chem., 45(1), 2004, 144-150.) NIST Spectra nist ri
      649.89 (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: 313 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      651.77 (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: 323 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      653.93 (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: 333 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      656.09 (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: 343 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      658.35 (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: 353 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      660.36 (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: 363 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      663.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 71432; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16., 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: 373 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      664.4 (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: 383 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of the Kovats retention index on the temperature of analysis on stationary phases of different polarity, Acta Chromatogr., 13, 2003, 69-80.) NIST Spectra nist ri
      666.96 (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: 393 C; CAS no: 71432; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Ciaznska-Halarewicz, K.; Kowalska, T., A study of the dependence of t

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