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Home Page Flashcards methyl iodide CH3I structure - Flashcards

methyl iodide CH3I structure – Flashcards

Flashcard maker : Sam Arent

Molecular Formula CH3I
Average mass 141.939 Da
Density 2.2±0.1 g/cm3
Boiling Point 40.3±3.0 °C at 760 mmHg
Flash Point 7.8±10.7 °C
Molar Refractivity 19.7±0.3 cm3
Polarizability 7.8±0.5 10-24cm3
Surface Tension 27.3±3.0 dyne/cm
Molar Volume 63.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -64 °C SynQuest
      -67 °C Alfa Aesar
      -64 °C Oxford University Chemical Safety Data (No longer updated) More details
      -66 °C Jean-Claude Bradley Open Melting Point Dataset 13840
      -64 °C Jean-Claude Bradley Open Melting Point Dataset 15866
      -66.4 °C Jean-Claude Bradley Open Melting Point Dataset 21320
      -67 °C Jean-Claude Bradley Open Melting Point Dataset 7346
      -67 °C Alfa Aesar 31876, A10559, 43681
      -64 °C SynQuest 55886, 1100-H-01
      -64 °C Oakwood 001363
      -64 °C LabNetwork LN00196692

    • Experimental Boiling Point:

      41-43 °C Alfa Aesar
      109 F (42.7778 °C)
      NIOSH PA9450000
      42 °C Oxford University Chemical Safety Data (No longer updated) More details
      41-43 °C Alfa Aesar 31876, H32660, A10559, 43681
      41-43 °C SynQuest 55886, 1100-H-01
      41-43 °C Oakwood 001363
      41-43 °C LabNetwork LN00196692

    • Experimental Ionization Potent:

      9.54 Ev NIOSH PA9450000

    • Experimental Vapor Pressure:

      400 mmHg NIOSH PA9450000

    • Experimental Freezing Point:

      -88 F (-66.6667 °C)
      NIOSH PA9450000

    • Experimental Gravity:

      20 g/mL Merck Millipore 1636, 4481
      20 g/l Merck Millipore 1636, 4481, 845045, 806064
      25 g/mL SynQuest 1100-H-01
      0.933 g/mL Alfa Aesar H32660
      2.28 g/mL Alfa Aesar 31876, A10559, 43681
      2.28 g/mL SynQuest 1100-H-01
      2.28 g/mL Oakwood 001363

    • Experimental Refraction Index:

      1.53 Alfa Aesar A10559, 43681, 31876
      1.53 SynQuest 55886, 1100-H-01

    • Experimental Solubility:

      1% NIOSH PA9450000
  • Miscellaneous

    • Appearance:

      Colorless liquid with a pungent, ether-like odor. [Note: Turns yellow, red, or brown on exposure to light & moisture.] NIOSH PA9450000
      colourless to pale yellow liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents.May discolour on exposure to light. Moisture-sensitive. May be stabilised bythe addition of silver wool. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 76 mg kg-1, IPR-RAT LD50 101 mg kg-1, SCU-MUS LD50 110 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      11-21-23/25-37/38-40 Alfa Aesar H32660
      21-23/25-37/38-40 Alfa Aesar 31876, 43681, A10559
      3 Alfa Aesar H32660
      36/37-38-45 Alfa Aesar 31876, 43681, A10559
      4-9-16-20-23-33-36/37/39-38-45-60 Alfa Aesar H32660
      6.1 Alfa Aesar 31876, 43681, A10559
      Danger Alfa Aesar 31876, 43681, A10559, H32660
      DANGER: CANCER RISK, irritates skin, eyes & mucous membranes Alfa Aesar 43681
      DANGER: Cancer risk, irritates skin, eyes & mucous membranes Alfa Aesar 31876, A10559
      H225-H301-H331-H351-H315-H335 Alfa Aesar H32660
      H301-H331-H351-H312-H315-H335 Alfa Aesar 31876, 43681, A10559
      P210-P261-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar H32660
      P261-P280-P281-P301+P310-P405-P501a Alfa Aesar 31876, 43681, A10559
      R23/25,R34,R36,R37/38,R42/43,R45 SynQuest 1100-H-01, 55886
      S23,S24/25,S26,S36/37,S38,S45 SynQuest 1100-H-01, 55886
      Safety glasses, gloves (nitrile), good ventilation. Do not use in the open laboratory. Treat as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Corrosive/IrritantLight Sensitive/Moisture Sensitive/Keep Cold SynQuest 1100-H-01, 55886

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PA9450000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH PA9450000

    • Symptoms:

      Irritation eyes, skin, respiratory system; nausea, vomiting; dizziness, ataxia; slurred speech, drowsiness; dermatitis; [potential occupational carcinogen] NIOSH PA9450000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system Cancer Site [in animals: lung, kidney & forestomach tumors] NIOSH PA9450000

    • Incompatibility:

      Strong oxidizers [Note: Decomposes at 518F.] NIOSH PA9450000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH PA9450000

    • Exposure Limits:

      NIOSH REL : Ca TWA 2 ppm (10 mg/m 3 ) [skin] See Appendix A OSHA PEL : TWA 5 ppm (28 mg/m 3 ) [skin] NIOSH PA9450000
  • Gas Chromatography

    • Retention Index (Kovats):

      518 (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: 74884; 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: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 74884; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      523 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 74884; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      528 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 74884; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      524 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 74884; Active phase: DC-200; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      528.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 74884; 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
      548.8 (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: 74884; 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
      502 (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: 27 C; CAS no: 74884; 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.) NIST Spectra nist ri
      508 (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: 49 C; CAS no: 74884; 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.) NIST Spectra nist ri
      513 (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: 74884; 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.) NIST Spectra nist ri
      516 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 74884; Active phase: Squalane; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      554 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 74884; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      802.99 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 74884; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      804.33 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 74884; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      818.02 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 74884; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      833 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 74884; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      517.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 74884; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      515 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74884; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74884; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Acids for GC Analysis, Marcel Dekker, Inc., New York – Basel, 2001, 221.) NIST Spectra nist ri
      506.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 74884; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      509 (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: 74884; 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
      517 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 74884; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      521.6 (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: 74884; 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
      473 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 74884; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      813.7 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 74884; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      806 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 74884; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

    • Retention Index (Linear):

      506 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 74884; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri
      523 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 74884; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Greenberg, J., Artifact formation from the use of potassium-iodide-based ozone traps during atmospheric sampling of trace organic gases, J. Hi. Res. Chromatogr., 18, 1995, 15-18.) NIST Spectra nist ri
      530 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 74884; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri

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

Density: 2.2±0.1 g/cm3
Boiling Point: 40.3±3.0 °C at 760 mmHg
Vapour Pressure: 437.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.3±3.0 kJ/mol
Flash Point: 7.8±10.7 °C
Index of Refraction: 1.528
Molar Refractivity: 19.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
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ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.87
ACD/KOC (pH 5.5): 228.67
ACD/LogD (pH 7.4): 1.81