Pentachloroethane C2HCl5 structure – Flashcards

Flashcard maker : Matthew Carle

Molecular Formula C2HCl5
Average mass 202.294 Da
Density 1.7±0.1 g/cm3
Boiling Point 161.1±8.0 °C at 760 mmHg
Flash Point 52.0±15.8 °C
Molar Refractivity 35.5±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 38.6±3.0 dyne/cm
Molar Volume 118.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -29 °C Alfa Aesar
      -29 °C Oxford University Chemical Safety Data (No longer updated) More details
      -28.78 °C Jean-Claude Bradley Open Melting Point Dataset 21253
      -29 °C Jean-Claude Bradley Open Melting Point Dataset 14875, 8222
      -29 °C Alfa Aesar 44475
    • Experimental Boiling Point:

      162 °C Alfa Aesar
      322 F (161.1111 °C)
      NIOSH KI6300000
      162 °C Oxford University Chemical Safety Data (No longer updated) More details
      162 °C Alfa Aesar 44475
    • Experimental Ionization Potent:

      11.28 Ev NIOSH KI6300000
    • Experimental Vapor Pressure:

      3 mmHg NIOSH KI6300000
    • Experimental Flash Point:

    • Experimental Freezing Point:

      -20 F (-28.8889 °C)
      NIOSH KI6300000
    • Experimental Gravity:

      1.68 g/mL Alfa Aesar 44475
    • Experimental Refraction Index:

      1.502 Alfa Aesar 44475
    • Experimental Solubility:

      0.05% NIOSH KI6300000
  • Miscellaneous
    • Appearance:

      Colorless liquid with a sweetish, chloroform-like odor. NIOSH KI6300000
      colourless liquid with a camphor-like smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-flammable.Incompatible with strong oxidizing agents. May react violently with alkaliesor metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-36/37-45-61 Alfa Aesar 44475
      40-48/23-51/53 Alfa Aesar 44475
      6.1 Alfa Aesar 44475
      Danger Alfa Aesar 44475
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar 44475
      H372-H351-H411 Alfa Aesar 44475
      P260-P281-P273-P308+P313-P405-P501a Alfa Aesar 44475
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI6300000
    • Symptoms:

      In animals: irritation eyes, skin; lassitude (weakness, exhaustion), restlessness, irregular respiration, muscle incoordination; liver, kidney, lung changes NIOSH KI6300000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH KI6300000
    • Incompatibility:

      (Sodium-potassium alloy + bromoform), alkalis, metals, water [Note: Hydrolysis produces dichloroacetic acid. Reaction with alkalis & metals produces spontaneously explosive chloroacetylenes.] NIOSH KI6300000
    • 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 KI6300000
    • Exposure Limits:

      NIOSH REL : Handle with care in the workplace. See Appendix C (Chloroethanes) OSHA PEL : none NIOSH KI6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      953 (estimated with error: 72) NIST Spectra mainlib_291551, replib_230171, replib_157498
      957 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 76017; 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
      965 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 76017; 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
      978 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 76017; 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
      1431.59 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 76017; 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
      1454.62 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 76017; 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
    • Retention Index (Normal Alkane):

      953 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76017; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76017; 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
      966.4 (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: 76017; 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
      971.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 76017; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      966 (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: 76017; 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
      969.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Description: 6 min at 35 0C; 35 – 100 0C at 5 deg/min; 100 – 250 0C at 10 deg/min; hold 15 min at 250 0C; CAS no: 76017; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Rosenberg, C.; Aalto, T.; Tornaeus, J.; Hesso, A.; Jappinen, P.; Vainio, H., Identification by capillary gas chromatography-mass spectrometry of volatile organohalogen compounds formed during bleaching of kraft pulp, J. Chromatogr., 552, 1991, 265-272.) NIST Spectra nist ri
    • Retention Index (Linear):

      951 (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: 76017; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      963.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; CAS no: 76017; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromaton N-AW-DMCS; Data type: Linear RI; Authors: Zilka, L.; Matucha, M., Gas chromatographic analysis of chlorinated ethanes, J. Chromatogr., 148, 1978, 229-235.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 161.1±8.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 52.0±15.8 °C
Index of Refraction: 1.509
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.09
ACD/KOC (pH 5.5): 1477.73
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.09
ACD/KOC (pH 7.4): 1477.73
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 118.9±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) = 3.11
 Log Kow (Exper. database match) = 3.22
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.54 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29 deg C
 BP (exp database): 159.8 deg C
 VP (exp database): 3.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 75.75
 log Kow used: 3.22 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 480 mg/L (25 deg C)
 Exper. Ref: DILLING,WL (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 345.97 mg/L
 Wat Sol (Exper. database match) = 480.00
 Exper. Ref: DILLING,WL (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.30E-004 atm-m3/mole
 Group Method: 1.81E-004 atm-m3/mole
 Exper Database: 1.94E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.926E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (exp database)
 Log Kaw used: -1.101 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.321
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0896
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6741 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8994 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1327
 Biowin6 (MITI Non-Linear Model): 0.0020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2627
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 467 Pa (3.5 mm Hg)
 Log Koa (Koawin est ): 4.321
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.43E-009 
 Octanol/air (Koa) model: 5.14E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.32E-007 
 Mackay model : 5.14E-007 
 Octanol/air (Koa) model: 4.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0193 E-12 cm3/molecule-sec
 Half-Life = 553.354 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.73E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 154.4
 Log Koc: 2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.192E+001 L/mol-sec
 Kb Half-Life at pH 8: 16.149 hours 
 Kb Half-Life at pH 7: 6.729 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.779 (BCF = 60.17)
 log Kow used: 3.22 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00194 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.881 hours
 Half-Life from Model Lake : 139.8 hours (5.824 days)

 Removal In Wastewater Treatment:
 Total removal: 47.36 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 6.19 percent
 Total to Air: 41.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.7 1.33e+004 1000 
 Water 13.2 4.32e+003 1000 
 Soil 75.4 8.64e+003 1000 
 Sediment 0.665 3.89e+004 0 
 Persistence Time: 775 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New