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Home Page Flashcards Cyclohexane C6H12 structure - Flashcards

Cyclohexane C6H12 structure – Flashcards

Flashcard maker : Paula Corcoran

Molecular Formula C6H12
Average mass 84.160 Da
Density 0.8±0.1 g/cm3
Boiling Point 80.7±0.0 °C at 760 mmHg
Flash Point -18.3±0.0 °C
Molar Refractivity 27.7±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 25.9±3.0 dyne/cm
Molar Volume 106.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      4-7 °C SynQuest
      6.5 °C Alfa Aesar
      7 °C Oxford University Chemical Safety Data (No longer updated) More details
      6.6 °C Jean-Claude Bradley Open Melting Point Dataset 20424
      6.45 °C Jean-Claude Bradley Open Melting Point Dataset 27957
      7 °C Jean-Claude Bradley Open Melting Point Dataset 13222, 15681, 6700
      6.5 °C Alfa Aesar 40975, 22864, A16070, 22919
      4-7 °C SynQuest 61550, 1200-1-06, 1200-1-06EG
      4-7 °C Oakwood 046756
      6.47 °C LabNetwork LN00194458
      6.5 °C FooDB FDB000761

    • Experimental Boiling Point:

      80-81 °C Alfa Aesar
      177 F (80.5556 °C)
      NIOSH GU6300000
      81 °C Oxford University Chemical Safety Data (No longer updated) More details
      80-81 °C Alfa Aesar 40975, 22864, A16070, 22919
      80.7 °C SynQuest 61550, 1200-1-06, 1200-1-06EG
      80-81 °C Oakwood 046756
      80.7 °C LabNetwork LN00194458
      81 °C FooDB FDB000761

    • Experimental Ionization Potent:

      9.88 Ev NIOSH GU6300000

    • Experimental Vapor Pressure:

      78 mmHg NIOSH GU6300000
      77 mmHg SynQuest
      77 °C SynQuest 61550
      77 mmHg SynQuest 61550, 1200-1-06, 1200-1-06EG

    • Experimental LogP:

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

    • Experimental Flash Point:

      6 °C TCI C0818, C0696, C0469
      -18 °C Alfa Aesar
      0 F (-17.7778 °C)
      NIOSH GU6300000
      -20 °C Oxford University Chemical Safety Data (No longer updated) More details
      -18 °C Alfa Aesar
      -18 °F (-27.7778 °C)
      Alfa Aesar 40975, 22864, A16070, 22919
      -18 °C SynQuest 61550, 1200-1-06, 1200-1-06EG
      -18 °C Oakwood 046756
      18 °C LabNetwork LN00194458

    • Experimental Freezing Point:

      44 F (6.6667 °C)
      NIOSH GU6300000

    • Experimental Gravity:

      25 g/mL SynQuest 1200-1-06, 1200-1-06EG
      0.779 g/mL Alfa Aesar 40975, 22864, A16070, 22919
      0.779 g/mL SynQuest 1200-1-06, 1200-1-06EG
      0.779 g/mL Oakwood 046756
      0.779 g/l Fluorochem 046756

    • Experimental Refraction Index:

      1.426 Alfa Aesar A16070, 40975, 22919, 22864
      1.426 SynQuest 61550, 1200-1-06, 1200-1-06EG
      20 FooDB FDB000761

    • Experimental Solubility:

      -3.10 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      Insoluble NIOSH GU6300000
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      4-7 °C J&K Scientific 220132
  • Miscellaneous

    • Appearance:

      Colorless liquid with a sweet, chloroform-like odor. [Note: A solid below 44F.] NIOSH GU6300000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 12705 mg kg-1 , ORL-MUS LD50 813 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      11-38-50/53-65-67 Alfa Aesar 22864, 22919, 40975, A16070
      3 Alfa Aesar 22864, 22919, 40975, A16070
      9-16-25-33-60-61-62 Alfa Aesar 22864, 22919, 40975, A16070
      Danger Alfa Aesar 22864, 22919, 40975, A16070
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar 22864, 22919, 40975, A16070
      H225-H304-H400-H410-H315-H336 Alfa Aesar 22864, 22919, 40975, A16070
      P210-P261-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar 22864, 22919, 40975, A16070
      R11,R21/22,R36/37/38,R52,R65,R67 SynQuest 1200-1-06EG, 1200-1-06, 61550
      S9,S16,S23,S24/25,S33,S36/37/39,S45,S60,S61 SynQuest 1200-1-06EG, 1200-1-06, 61550
      TBC SynQuest 1200-1-06EG, 1200-1-06

    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GU6300000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH GU6300000

    • Symptoms:

      Irritation eyes, skin, respiratory system; drowsiness; dermatitis; narcosis, coma NIOSH GU6300000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH GU6300000

    • Incompatibility:

      Oxidizers NIOSH GU6300000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH GU6300000

    • Exposure Limits:

      NIOSH REL : TWA 300 ppm (1050 mg/m 3 ) OSHA PEL : TWA 300 ppm (1050 mg/m 3 ) NIOSH GU6300000
  • Gas Chromatography

    • Retention Index (Kovats):

      719 (estimated with error: 39) NIST Spectra mainlib_291493, replib_19311, replib_61285, replib_228008, replib_379489
      660.1 (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: 10 C; CAS no: 110827; 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
      661.2 (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: 110827; 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
      661.9 (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: 50 C; CAS no: 110827; 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
      662.3 (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: 110827; 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
      662.9 (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: 60 C; CAS no: 110827; 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
      664.1 (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: 110827; 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
      665.7 (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: 110827; 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
      681 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 90 C; CAS no: 110827; Active phase: PMS-1000; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Arutyunov, Y.I.; Kudryashov, S.Y.; Onuchak, L.A., Analysis of Mixtures Containing Unknown Components by Gas Chromatography: Determination of Molecular Mass, J. Anal. Chem. USSR (Engl. Transl.), 59(4), 2004, 358-365, In original 403-411.) NIST Spectra nist ri
      676 (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: 110827; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 110827; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 120 C; CAS no: 110827; Active phase: OV-101; Carrier gas: He; Substrate: Chromaton W AW; Data type: Kovats RI; Authors: Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N., Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted, Izv. AN Kaz. SSR, Ser. Khim., , 1988, 54-66, In original 54-66., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 110827; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l’etude de la composition des fractions moyennes d’un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 110827; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 8, 1970, 95-102.) NIST Spectra nist ri
      656.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 40 C; CAS no: 110827; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Chen, J.P.; Liang, X.M.; Zhang, Q.; Zhang, L.F., Prediction of GC retention values under various column temperature conditions from temperature programmed data, Chromatographia, 53(9/10), 2001, 539-547.) NIST Spectra nist ri
      662.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 110827; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Chen, J.P.; Liang, X.M.; Zhang, Q.; Zhang, L.F., Prediction of GC retention values under various column temperature conditions from temperature programmed data, Chromatographia, 53(9/10), 2001, 539-547.) NIST Spectra nist ri
      663.35 (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: 110827; 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
      668 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 110827; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631., 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: 110827; 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 type: Capillary; Start T: 70 C; CAS no: 110827; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 110827; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., 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: 110 C; CAS no: 110827; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 110827; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 110827; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 110827; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      657.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 110827; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      649 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Start T: 0 C; CAS no: 110827; Active phase: BP-1; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Skrbic, B.D.; Cvejanov, J.Dj., Unified retention indices of hydrocarbons on BP-1 dimethylsiloxane stationary phase, Chromatographia, 34(1/2), 1992, 83-84., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 0 C; CAS no: 110827; Active phase: OV-101; Data type: Kovats RI; Authors: Skrbic, B.D., Unified retention concept — statistical treatment of Kovats retention index, J. Chromatogr. A, 764, 1997, 257-264.) NIST Spectra nist ri
      650 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 0 C; CAS no: 110827; Active phase: OV-101; Data type: Kovats RI; Authors: Skrbic, B.D., Unified retention concept — statistical treatment of Kovats retention index, J. Chromatogr. A, 764, 1997, 257-264., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 110827; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      672 (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: 86 C; CAS no: 110827; 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 type: Capillary; Start T: 68 C; CAS no: 110827; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 60 C; CAS no: 110827; Active phase: CP Sil 2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Estel, D.; Mohnke; Biermans; Rotzsche, The analysis of C4-C11 hydrocarbons in naphtha and reformate with a new apolar fused silica column, J. Hi. Res. Chromatogr., 18, 1995, 403-412.) NIST Spectra nist ri
      688.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 110827; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      697.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 110827; Active pha

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