ChemSpider 2D Image | Thioacetic acid | C2H4OS

Thioacetic acid

  • Molecular FormulaC2H4OS
  • Average mass76.118 Da
  • Monoisotopic mass75.998283 Da
  • ChemSpider ID10052

More details:

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

507-09-5 [RN]
Ethanethioic acid [ACD/Index Name]
Ethanethioic S-acid [ACD/IUPAC Name]
Ethanthio-S-säure [German] [ACD/IUPAC Name]
S-Acide d'éthanethioïque [French] [ACD/IUPAC Name]
Thioacetic acid [Wiki]
thioacetic S-acid
Thiolacetic acid
208-063-8 [EINECS]

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

88620_FLUKA [DBID]
AI3-37251 [DBID]
C01857 [DBID]
CHEBI:16555 [DBID]
NSC409727 [DBID]
UN2436 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless fuming liquid with an unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details
      Pale yellow liquid; Cooked brown and roasted meat aroma Food and Agriculture Organization of the United Nations Ethanethioic acid
    • Stability:

      Stable. Flammable. Incompatible with metals, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/22-34-43 Alfa Aesar L03305
      3 Alfa Aesar L03305
      9-16-23-26-36/37/39-45 Alfa Aesar L03305
      Danger Alfa Aesar L03305
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L03305
      H225-H301-H331-H314-H317 Alfa Aesar L03305
      P210-P260-P280-P305+P351+P338-P309-P403 Alfa Aesar L03305
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      660 (estimated with error: 89) NIST Spectra mainlib_292015, replib_99457
    • Retention Index (Linear):

      1124 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 507095; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 93.0±0.0 °C at 760 mmHg
Vapour Pressure: 50.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 72.7±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  50.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-17 deg C
    BP  (exp database):  93 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.016e+005
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3276e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.978E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -2.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.5861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  6.44E+003 Pa (48.3 mm Hg)
  Log Koa (Koawin est  ): 2.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-010 
       Octanol/air (Koa) model:  3.98E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-008 
       Mackay model           :  3.73E-008 
       Octanol/air (Koa) model:  3.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0020 E-12 cm3/molecule-sec
      Half-Life =     0.891 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211
      Log Koc:  0.345 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000208 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.346  hours
    Half-Life from Model Lake :      109.7  hours   (4.569 days)

 Removal In Wastewater Treatment:
    Total removal:              10.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:                9.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.25            21.4         1000       
   Water     52.4            360          1000       
   Soil      39.2            720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 185 hr


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