Thionyl chloride Cl2OS structure

Flashcard maker : Lily Taylor

Molecular Formula Cl2OS
Average mass 118.970 Da
Density 2.0±0.1 g/cm3
Boiling Point 79.0±9.0 °C at 760 mmHg
Flash Point
Molar Refractivity 20.6±0.3 cm3
Polarizability 8.2±0.5 10-24cm3
Surface Tension 76.7±3.0 dyne/cm
Molar Volume 60.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -104 °C Oxford University Chemical Safety Data (No longer updated) More details
      -104 °C Jean-Claude Bradley Open Melting Point Dataset 16148
      -104.5 °C Jean-Claude Bradley Open Melting Point Dataset 17702
      -105 °C Jean-Claude Bradley Open Melting Point Dataset 8522
      1.638 °C LabNetwork LN00163167
    • Experimental Boiling Point:

      169 F (76.1111 °C)
      NIOSH XM5150000
      76 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Freezing Point:

      -156 F (-104.4444 °C)
      NIOSH XM5150000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1117
      20 g/l Merck Millipore 1117, 808154
      1.35 g/mL Alfa Aesar H31857
    • Experimental Solubility:

      Reacts NIOSH XM5150000
  • Miscellaneous
    • Appearance:

      Colorless to yellow to reddish liquid with a pungent odor like sulfur dioxide. [Note: Fumes form when exposed to moist air.] NIOSH XM5150000
      colourless, pale yellow or reddish liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Reacts violently with water. Incompatible with most commonmetals, strong reducing agents, strong bases, alcohols, amines. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IHL-RAT LD50 500 ppm/1h Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      14-29-34-37-40 Alfa Aesar H31857
      23-26-36/37/39-45 Alfa Aesar H31857
      34-40 Alfa Aesar H31857
      7/8-20-23-25-26-30-36/37/39-45-60 Alfa Aesar H31857
      8 Alfa Aesar H31857
      Danger Alfa Aesar H31857
      H314-H351-H335-H336-EUH014-EUH029 Alfa Aesar H31857
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H31857
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XM5150000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH XM5150000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; eye, skin burns NIOSH XM5150000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH XM5150000
    • Incompatibility:

      Water, acids, alkalis, ammonia, chloryl perchlorate [Note: Reacts violently with water to form sulfur dioxide & hydrogen chloride.] NIOSH XM5150000
    • 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 XM5150000
    • Exposure Limits:

      NIOSH REL : C 1 ppm (5 mg/m 3 ) OSHA PEL ?: none NIOSH XM5150000

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

Density: 2.0±0.1 g/cm3
Boiling Point: 79.0±9.0 °C at 760 mmHg
Vapour Pressure: 100.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±0.0 kJ/mol
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 36 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 60.8±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) = 0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 546.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 219.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 103 (Mean VP of Antoine & Grain methods)
 MP (exp database): -104.5 deg C
 BP (exp database): 76 deg C
 VP (exp database): 1.19E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.661e+004
 log Kow used: 0.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.707E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.92 (KowWin est)
 Log Kaw used: -3.999 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.919
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6909
 Biowin2 (Non-Linear Model) : 0.7891
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9363 (weeks )
 Biowin4 (Primary Survey Model) : 3.6761 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3582
 Biowin6 (MITI Non-Linear Model): 0.2873
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.59E+004 Pa (119 mm Hg)
 Log Koa (Koawin est ): 4.919
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.89E-010 
 Octanol/air (Koa) model: 2.04E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.83E-009 
 Mackay model : 1.51E-008 
 Octanol/air (Koa) model: 1.63E-006 

 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): 1.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.411
 Log Koc: 0.645 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.92 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 261.8 hours (10.91 days)
 Half-Life from Model Lake : 2947 hours (122.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.88 1e+005 1000 
 Water 40.9 360 1000 
 Soil 51.1 720 1000 
 Sediment 0.0808 3.24e+003 0 
 Persistence Time: 404 hr


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