ChemSpider 2D Image | 1,2-Ethanedithiol | C2H6S2

1,2-Ethanedithiol

  • Molecular FormulaC2H6S2
  • Average mass94.199 Da
  • Monoisotopic mass93.991089 Da
  • ChemSpider ID13865015

More details:



Featured data source



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

1,2-dimercaptoethane
1,2-Ethandithiol [German] [ACD/IUPAC Name]
1,2-Ethanedithiol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,2-Éthanedithiol [French] [ACD/IUPAC Name]
208-752-3 [EINECS]
540-63-6 [RN]
Dithioethyleneglycol
Dithioglycol
Ethane dithiol
ethane-1,2-dithiol
More...

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

92T634FLAR [DBID]
02390_FLUKA [DBID]
398020_ALDRICH [DBID]
AI3-28942 [DBID]
AIDS081870 [DBID]
AIDS-081870 [DBID]
BRN 0505946 [DBID]
FEMA No. 3484 [DBID]
HSDB 2828 [DBID]
nchembio.2007.48-comp3 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      clear to light green liquid with pungent, nauseating mercaptan odour Food and Agriculture Organization of the United Nations 1,2-Ethanedithiol
      colourless liquid with a garlic odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IVN-MUS LD50 56 mg kg-1, ORL-RAT LD50 342 mg kg-1, ORL-MUS LD50 342 mg kg -1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-21-23/25-36 Alfa Aesar L12865
      23-36/37-45 Alfa Aesar L12865
      4-9-20-23-26-36/37/39-45-60 Alfa Aesar L12865
      6.1 Alfa Aesar L12865
      Danger Alfa Aesar L12865
      Danger: Flammable, Poison, irritates skin and eyes. Alfa Aesar L12865, 17748
      H301-H330-H226-H312-H319 Alfa Aesar L12865
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L12865
      Safety glasses, good ventilation, gloves. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      827 (estimated with error: 46) NIST Spectra mainlib_229841, replib_118608, replib_63765, replib_133382
      801 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 540636; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      844 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 540636; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 540636; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1348 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 540636; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1344 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 540636; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      805 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 540636; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      1318 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 540636; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
    • Retention Index (Linear):

      815 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min => 60C (1min) => 6C/min => 230C (15min); CAS no: 540636; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, W.; Schieberle, P., Identification and quantitation of key aroma compounds formed in Maillard-type reactions of fructose with cysteamine or isothiaproline (1,3-thiazolidine-2-carboxylic acid), J. Agric. Food Chem., 50, 2002, 5394-5399.) NIST Spectra nist ri
      1330 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min => 60C (1min) => 6C/min => 230C (15min); CAS no: 540636; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Engel, W.; Schieberle, P., Identification and quantitation of key aroma compounds formed in Maillard-type reactions of fructose with cysteamine or isothiaproline (1,3-thiazolidine-2-carboxylic acid), J. Agric. Food Chem., 50, 2002, 5394-5399.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 144.3±13.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±0.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.517
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.58
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 137.13
Polar Surface Area: 78 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 89.6±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -41.2 deg C
    BP  (exp database):  146 deg C
    VP  (exp database):  5.61E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.122e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2370.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.335E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5308
   Biowin6 (MITI Non-Linear Model):   0.6605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  748 Pa (5.61 mm Hg)
  Log Koa (Koawin est  ): 3.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-009 
       Octanol/air (Koa) model:  7.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-007 
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  6.34E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9216 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.232 (BCF = 1.708)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.98  hours   (1.208 days)
    Half-Life from Model Lake :      397.5  hours   (16.56 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.538           3.1          1000       
   Water     42.6            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 328 hr




                    

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