Home Page Flashcards Hexachloroethane C2Cl6 structure - Flashcards

Hexachloroethane C2Cl6 structure – Flashcards

Flashcard maker : Richard Molina

Molecular Formula	C₂Cl₆
Average mass	236.739 Da
Density	1.8±0.1 g/cm³
Boiling Point	186.8±0.0 °C at 760 mmHg
Flash Point	61.3±15.8 °C
Molar Refractivity	40.3±0.3 cm³
Polarizability	16.0±0.5 10^-24cm³
Surface Tension	42.9±3.0 dyne/cm
Molar Volume	130.0±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

183-185 °C SynQuest

185 °C TCI H0060

187 °C (Sublimes) Oxford University Chemical Safety Data (No longer updated) More details

187 °C Jean-Claude Bradley Open Melting Point Dataset 21348, 28169, 28170, 28171

192.5 °C Jean-Claude Bradley Open Melting Point Dataset 28169, 28170, 28171

192 °C Jean-Claude Bradley Open Melting Point Dataset 28169, 28170, 28171

185-190 °C (Sublimes) Alfa Aesar L14297

183-185 °C SynQuest 55864, 1100-4-02

183-185 °C Oakwood 043324

183-185 °C LabNetwork LN00223396

Experimental Ionization Potent:

11.22 Ev NIOSH KI4025000
Experimental Vapor Pressure:

0.2 mmHg NIOSH KI4025000

0.4 mmHg SynQuest

0.4 °C SynQuest 55864

0.4 mmHg SynQuest 55864, 1100-4-02
Experimental Gravity:

25 g/mL SynQuest 1100-4-02

2.091 g/mL Alfa Aesar L14297

2.091 g/mL SynQuest 1100-4-02

2.091 g/mL Oakwood 043324

2.091 g/mL Fluorochem

2.091 g/l Fluorochem 043324
Experimental Solubility:

-3.67 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  185 °C TCI
  
  185 °C TCI H0060

Miscellaneous

Appearance:

Colorless crystals with a camphor-like odor. NIOSH KI4025000

white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Non-combustible. May react with hot metals,strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 6000 mg kg-1, IPR-MUS LD50 4500 mg kg-1, ORL-GPG LD50 4970 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

45-51/53 Alfa Aesar L14297

53-20-36-45-57 Alfa Aesar L14297

9 Alfa Aesar L14297

Danger Alfa Aesar L14297

DANGER: Cancer risk, reproductive hazard, skin, eye irritant Alfa Aesar L14297

H350-H411 Alfa Aesar L14297

P281-P273-P308+P313-P391-P405-P501a Alfa Aesar L14297

R36/37/38,R40 SynQuest 55864

R36/37/38,R40,R50/53 SynQuest 1100-4-02

S23,S24/25,S26,S36/37/39,S45 SynQuest 1100-4-02, 55864

Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

TBC SynQuest 1100-4-02

Xn Abblis Chemicals AB1002020

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI4025000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KI4025000
Symptoms:

Irritation eyes, skin, mucous membrane; in animals: kidney damage; [potential occupational carcinogen] NIOSH KI4025000
Target Organs:

Eyes, skin, respiratory system, kidneys Cancer Site [in animals: liver cancer] NIOSH KI4025000
Incompatibility:

Alkalis; metals such as zinc, cadmium, aluminum, hot iron & mercury NIOSH KI4025000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH KI4025000
Exposure Limits:

NIOSH REL : Ca TWA 1 ppm (10 mg/m 3 ) [skin] See Appendix A See Appendix C (Chloroethanes) OSHA PEL : TWA 1 ppm (10 mg/m 3 ) [skin] NIOSH KI4025000

Gas Chromatography

Retention Index (Kovats):

995 (estimated with error: 72) NIST Spectra mainlib_291207, replib_228078, replib_61377

1053 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 67721; 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

1068 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 67721; 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

1081 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 67721; 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

1426.53 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 67721; 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

1444.17 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 67721; 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

1461.57 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 67721; 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 (Lee):

176 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 67721; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1062 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 67721; 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.) NIST Spectra nist ri

1065.4 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 67721; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri

1079.6 (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: 67721; 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

1070 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 67721; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri

1056 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 67721; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1057.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 67721; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

1046.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 67721; 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

1073.7 (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: 67721; 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

1085 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 67721; 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.) NIST Spectra nist ri

1095.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 67721; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 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

1064 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 67721; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

Retention Index (Linear):

1058 (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: 67721; 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

1057.8 (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: 67721; 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

1100 (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: 67721; Active phase: OV-101; Carrier gas: Ar; Substrate: Supelcoport; 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:	1.8±0.1 g/cm³
Boiling Point:	186.8±0.0 °C at 760 mmHg
Vapour Pressure:	0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization:	40.6±3.0 kJ/mol
Flash Point:	61.3±15.8 °C
Index of Refraction:	1.533
Molar Refractivity:	40.3±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	4.47
ACD/LogD (pH 5.5):	4.13
ACD/BCF (pH 5.5):	805.09
ACD/KOC (pH 5.5):	4184.10
ACD/LogD (pH 7.4):	4.13
ACD/BCF (pH 7.4):	805.09
ACD/KOC (pH 7.4):	4184.10
Polar Surface Area:	0 Å²
Polarizability:	16.0±0.5 10^-24cm³
Surface Tension:	42.9±3.0 dyne/cm
Molar Volume:	130.0±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) = 4.03
 Log Kow (Exper. database match) = 4.14
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 154.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0602 (Modified Grain method)
 MP (exp database): 187 deg C
 VP (exp database): 2.10E-01 mm Hg at 20 deg C
 Subcooled liquid VP: 8.4 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.152
 log Kow used: 4.14 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 50 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 62.663 mg/L
 Wat Sol (Exper. database match) = 50.00
 Exper. Ref: HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.18E-003 atm-m3/mole
 Group Method: 6.14E-004 atm-m3/mole
 Exper Database: 3.89E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.300E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.14 (exp database)
 Log Kaw used: -0.799 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.939
 Log Koa (experimental database): 4.470

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4014
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2127 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.5956 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1496
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0797
 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): 1.12E+003 Pa (8.4 mm Hg)
 Log Koa (Exp database): 4.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.68E-009 
 Octanol/air (Koa) model: 7.24E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.67E-008 
 Mackay model : 2.14E-007 
 Octanol/air (Koa) model: 5.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.7
 Log Koc: 2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.488 (BCF = 307.5)
 log Kow used: 4.14 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00389 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.802 hours
 Half-Life from Model Lake : 148.7 hours (6.195 days)

 Removal In Wastewater Treatment:
 Total removal: 70.88 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 28.22 percent
 Total to Air: 42.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.92 1e+005 1000 
 Water 5.04 4.32e+003 1000 
 Soil 87.9 8.64e+003 1000 
 Sediment 3.12 3.89e+004 0 
 Persistence Time: 1.91e+003 hr

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Hexachloroethane C2Cl6 structure – Flashcards

Experimental Melting Point:

Experimental Ionization Potent:

Experimental Vapor Pressure:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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