ChemSpider 2D Image | Thionyl chloride | Cl2OS

Thionyl chloride

  • Molecular FormulaCl2OS
  • Average mass118.970 Da
  • Monoisotopic mass117.904694 Da
  • ChemSpider ID22797

More details:

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1209273 [Beilstein]
231-748-8 [EINECS]
4A8YJA13N4
7719-09-7 [RN]
Dichlorure de thionyle [French] [ACD/IUPAC Name]
Dichlorure thionyl [French]
MFCD00011449 [MDL number]
SOCl2 [Formula]
Sulfinyl chloride
Sulfinyl dichloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07.09.7719 [DBID]
230464_SIAL [DBID]
293121_SIAL [DBID]
320536_SIAL [DBID]
320544_SIAL [DBID]
447285_SIAL [DBID]
AI3-10628 [DBID]
CCRIS 1280 [DBID]
CHEBI:29290 [DBID]
HSDB 859 [DBID]
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  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -104 °C OU Chemical Safety Data (No longer updated) More details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
      -105 °C Parchem – fine & specialty chemicals 89100
      -157--155 °F (-105--103.8889 °C) Wikidata Q409171
      -156 °F (-104.4444 °C) Wikidata Q409171
      -105 °C Sigma-Aldrich SIAL-18438
      -104.5 °C Kaye & Laby (No longer updated)
      -105 °C Oakwood 033128

    • Experimental Boiling Point:

      169 °F (76.1111 °C) NIOSH XM5150000
      76 °C OU Chemical Safety Data (No longer updated) More details
      79 °C Parchem – fine & specialty chemicals 89100
      168-170 °F / 760 mmHg (75.5556-76.6667 °C / 760 mmHg) Wikidata Q409171
      169 °F / 760 mmHg (76.1111 °C / 760 mmHg) Wikidata Q409171
      79 °C Sigma-Aldrich SIAL-18438
      75.7 °C / 760 mmHg Kaye & Laby (No longer updated)
      79 °C Oakwood 033128

    • Experimental Freezing Point:

      -156 °F (-104.4444 °C) NIOSH XM5150000

    • Experimental Refraction Index:

      1.518 Parchem – fine & specialty chemicals 89100
      1.518 Sigma-Aldrich SIAL-18438

    • Experimental Solubility:

      decomposes in 100?C water Kaye & Laby (No longer updated)
      decomposes in 20?C water Kaye & Laby (No longer updated)
      decomposes in acid Kaye & Laby (No longer updated)
      decomposes in ethanol Kaye & Laby (No longer updated)
      Reacts NIOSH XM5150000
      soluble in benzene Kaye & Laby (No longer updated)
      soluble in chloroform Kaye & Laby (No longer updated)

    • Experimental Density:

      1.638 g/mL / 4 °C Merck Millipore 1117
      1.635 g/mL / 20 °C Merck Millipore 808154
      1.35 g/mL Alfa Aesar H31857
      1.64 g/l Parchem – fine & specialty chemicals 89100
      1.64 g/l Wikidata Q409171
      1.631 g/mL Sigma-Aldrich SIAL-18438
      1.679 g/mL / 20 °C Kaye & Laby (No longer updated)
  • 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 OU Chemical Safety Data (No longer updated) More details

    • Stability:

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

    • Toxicity:

      IHL-RAT LD50 500 ppm/1h OU 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. OU 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

    • Chemical Class:

      A sulfinyl halide in which both of the halide atoms are chorines. ChEBI CHEBI:29290

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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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