Chloromethane CH3Cl structure

Flashcard maker : Darren Farr

Molecular Formula CH3Cl
Average mass 50.487 Da
Density 0.9±0.1 g/cm3
Boiling Point -24.5±3.0 °C at 760 mmHg
Flash Point -86.4±2.8 °C
Molar Refractivity 11.5±0.3 cm3
Polarizability 4.6±0.5 10-24cm3
Surface Tension 14.6±3.0 dyne/cm
Molar Volume 56.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -97 °C Oxford University Chemical Safety Data (No longer updated) More details
      -97 °C Jean-Claude Bradley Open Melting Point Dataset 15667
      -97.7 °C Jean-Claude Bradley Open Melting Point Dataset 21321
      -97 °C SynQuest 55869, 1100-5-16, 1100-5-16EE
    • Experimental Boiling Point:

      -12 F (-24.4444 °C)
      NIOSH PA6300000
      -24.2 °C Oxford University Chemical Safety Data (No longer updated) More details
      -24.2 °C SynQuest 55869, 1100-5-16, 1100-5-16EE
    • Experimental Ionization Potent:

      11.28 Ev NIOSH PA6300000
    • Experimental Vapor Pressure:

      5 atm (3800 mmHg)
      NIOSH PA6300000
      3796 mmHg SynQuest
      3796 °C SynQuest 55869
      3796 mmHg SynQuest 55869, 1100-5-16, 1100-5-16EE
    • Experimental Flash Point:

      -46 °C Oxford University Chemical Safety Data (No longer updated) More details
      -40 °C SynQuest 1100-5-16, 1100-5-16EE
    • Experimental Freezing Point:

      -144 F (-97.7778 °C)
      NIOSH PA6300000
    • Experimental Gravity:

      25 g/mL SynQuest 1100-5-16, 1100-5-16EE
      0.915 g/mL SynQuest 1100-5-16, 1100-5-16EE
      0.742 g/mL SynQuest 1100-5-16, 1100-5-16EE
    • Experimental Refraction Index:

      1.5025 SynQuest 55869, 1100-5-16, 1100-5-16EE
    • Experimental Solubility:

      0.5% NIOSH PA6300000
  • Miscellaneous
    • Appearance:

      Colorless gas with a faint, sweet odor which is not noticeable at dangerous concentrations. [Note: Shipped as a liquefied compressed gas.] NIOSH PA6300000
      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. May react violently or explosively with interhalogens, magnesium, zinc,potassium, sodium or their alloys. Incompatible with naturalrubber and neoprene composites, but does not attack PVA.Hig
      hly flammable. May decompose upon exposure to moist air orwater. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Extremely Flammable/Harmful/Carcinogenic/Teratogenic/Moisture Sensitive SynQuest 1100-5-16EE, 1100-5-16
      R12,R18,R19,R22,R36,R44,R45,R62,R63,R66,R67 SynQuest 1100-5-16EE, 1100-5-16
      R12,R18,R44,R48/20,R45,R62,R63 SynQuest 1100-5-16EE, 1100-5-16, 55869
      S9,S16,S23,S24/25,S26,S29,S33,S36/37/39,S38,S45 SynQuest 1100-5-16EE, 1100-5-16
      S9,S16,S33,S36/37/39,S38,S45,S47 SynQuest 1100-5-16EE, 1100-5-16, 55869
      The use of effective ventilation, such as a good fume hood, is essential.Remove all sources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH PA6300000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH PA6300000
    • Symptoms:

      Dizziness, nausea, vomiting; visual disturbance, stagger, slurred speech, convulsions, coma; liver, kidney damage; liquid: frostbite; reproductive, teratogenic effects; [potential occupational carcino
      gen] NIOSH PA6300000
    • Target Organs:

      central nervous system, liver, kidneys, reproductive system Cancer Site [in animals: lung, kidney & forestomach tumors] NIOSH PA6300000
    • Incompatibility:

      Chemically-active metals such as potassium, powdered aluminum, zinc & magnesium; water [Note: Reacts with water (hydrolyzes) to form hydrochloric acid.] NIOSH PA6300000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH PA6300000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: TWA 100 ppm C 200 ppm 300 ppm (5-minute maximum peak in any 3 hours) NIOSH PA6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      329 (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: 74873; 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: 1.2 m; Column type: Packed; Start T: 80 C; CAS no: 74873; Active phase: Squalane; Carrier gas: N2; Substrate: Chezasorb AW-HMDS; Data type: Kovats RI; Authors: Pacakova, V.; Vojtechova, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 25(7), 1988, 621-626.) NIST Spectra nist ri
      324 (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: 74873; 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
      326 (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: 74873; 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
      327 (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: 74873; 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
    • Retention Index (Normal Alkane):

      332 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 74873; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      340 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 74873; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      325.2 (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: 74873; 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
      326 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568.) NIST Spectra nist ri
      301 (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: 74873; 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
    • Retention Index (Linear):

      332.92 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 74873; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: -24.5±3.0 °C at 760 mmHg
Vapour Pressure: 4074.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.9±3.0 kJ/mol
Flash Point: -86.4±2.8 °C
Index of Refraction: 1.331
Molar Refractivity: 11.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.74
ACD/KOC (pH 5.5): 106.07
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.74
ACD/KOC (pH 7.4): 106.07
Polar Surface Area: 0 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 14.6±3.0 dyne/cm
Molar Volume: 56.4±3.0 cm3

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.09
 Log Kow (Exper. database match) = 0.91
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 10.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -124.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.07E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -97.7 deg C
 BP (exp database): -24 deg C
 VP (exp database): 4.30E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.262e+004
 log Kow used: 0.91 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5320 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22077 mg/L
 Wat Sol (Exper. database match) = 5320.00
 Exper. Ref: HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.20E-003 atm-m3/mole
 Group Method: 8.88E-003 atm-m3/mole
 Exper Database: 8.82E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.232E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.91 (exp database)
 Log Kaw used: -0.443 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.353
 Log Koa (experimental database): 1.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6121
 Biowin2 (Non-Linear Model) : 0.6080
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9144 (weeks )
 Biowin4 (Primary Survey Model) : 3.6743 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5634
 Biowin6 (MITI Non-Linear Model): 0.6103
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7419
 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): 5.73E+005 Pa (4.3E+003 mm Hg)
 Log Koa (Exp database): 1.390
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.23E-012 
 Octanol/air (Koa) model: 6.03E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-010 
 Mackay model : 4.19E-010 
 Octanol/air (Koa) model: 4.82E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0517 E-12 cm3/molecule-sec
 Half-Life = 206.966 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.04E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.780E-006 L/mol-sec
 Kb Half-Life at pH 8: 2245.649 years 
 Kb Half-Life at pH 7: 2.246E+004 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.91 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00882 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.7722 hours (46.33 min)
 Half-Life from Model Lake : 68.01 hours (2.834 days)

 Removal In Wastewater Treatment:
 Total removal: 77.66 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.61 percent
 Total to Air: 77.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 54.5 5.89e+003 1000 
 Water 42.6 360 1000 
 Soil 2.8 720 1000 
 Sediment 0.084 3.24e+003 0 
 Persistence Time: 147 hr




 

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