ChemSpider 2D Image | Ethanethiol | C2H6S

Ethanethiol

  • Molecular FormulaC2H6S
  • Average mass62.134 Da
  • Monoisotopic mass62.019020 Da
  • ChemSpider ID6103

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Ethanethiol [ACD/Index Name] [ACD/IUPAC Name]
75-08-1 [RN]
Aethanethiol [German]
Aethylmercaptan [German]
Ethaanthiol
Ethaanthiol [Dutch]
Éthanethiol [French] [ACD/IUPAC Name]
Ethanthiol [German] [ACD/IUPAC Name]
Ethyl mercaptan [UN2363] [Flammable liquid]
Ethylmercaptaan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

506818_SUPELCO [DBID]
668575_ALDRICH [DBID]
AI3-26618 [DBID]
AIDS110137 [DBID]
AIDS-110137 [DBID]
E3708_ALDRICH [DBID]
HSDB 814 [DBID]
NSC 93877 [DBID]
NSC29026 [DBID]
NSC93877 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a strong, skunk-like odor. [Note: A gas above 95F.] NIOSH KI9625000
      colourless liquid with a penetrating, Oxford University Chemical Safety Data (No longer updated) More details
      Colourless to yellow liquid; Fruity, sulfur aroma Food and Agriculture Organization of the United Nations Ethanethiol
    • Stability:

      Stable. Extremely flammable - note low flash point.Incompatible with oxidizing agents, strong acids. May form explosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1960 mg kg-1, IPR-RAT LD50 450 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20-50/53 Alfa Aesar 22585
      16-25-60-61 Alfa Aesar 22585
      3 Alfa Aesar 22585
      Danger Alfa Aesar 22585
      DANGER: FLAMMABLE, causes CNS injury, lung & eye irritation Alfa Aesar 22585
      Extremely Flammable/Harmful/Stench SynQuest 5161-1-01
      H225-H400-H410-H332 Alfa Aesar 22585
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar 22585
      Safety glasses, good ventilation. Remove sources of ignition. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI9625000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI9625000
    • Symptoms:

      Irritation mucous membrane; headache, nausea; in animals: incoordination, lassitude (weakness, exhaustion); liver, kidney damage; cyanosis; narcosis NIOSH KI9625000
    • Target Organs:

      Eyes, respiratory system, liver, kidneys, blood NIOSH KI9625000
    • Incompatibility:

      Strong oxidizers [Note: Reacts violently with calcium hypochlorite.] NIOSH KI9625000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH KI9625000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (1.3 mg/m 3 ) [15-minute] OSHA PEL ?: C 10 ppm (25 mg/m 3 ) NIOSH KI9625000
  • Gas Chromatography
    • Retention Index (Kovats):

      524 (estimated with error: 46) NIST Spectra mainlib_231057, replib_19010, replib_162529, replib_181, replib_19012
      500 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 60 C; CAS no: 75081; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      505 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 60 C; CAS no: 75081; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      517 (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: 75081; 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: 75081; 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
      512.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75081; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      514.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75081; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      517.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75081; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      528.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 75081; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      482 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 60 C; CAS no: 75081; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      484 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 80 C; CAS no: 75081; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      753 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75081; 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
    • Retention Index (Normal Alkane):

      502 (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: 75081; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75081; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75081; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      482 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 75081; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      496 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 75081; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 150 C; CAS no: 75081; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography - Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      490 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35(1)-10^ -> 55-25^ ->250; CAS no: 75081; Active phase: SPB-1; Carrier gas: H2; Phase thickness: 4 um; Data type: Normal alkane RI; Authors: Nedjma, M.; Maujean, A., Improved chromatographic analysis of volatile sulfur compounds by the static headspace technique on water-alcohol solutions and brandies with chemiluminescence detection, J. Chromatogr. A, 704, 1995, 495-502.) NIST Spectra nist ri
      500 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 200 C; CAS no: 75081; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 75081; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 75081; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589.) NIST Spectra nist ri
      501 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 75081; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      520 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.2 m; Column type: Packed; Start T: 100 C; CAS no: 75081; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Kavan, I., Analysis of odorants, Sbornik Praci UVP, 26, 1973, 128-144, In original 128-144.) NIST Spectra nist ri
      731 (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: 75081; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 34.7±3.0 °C at 760 mmHg
Vapour Pressure: 537.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.8±0.0 kJ/mol
Flash Point: -17.2±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 19.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.63
ACD/KOC (pH 5.5): 134.76
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 134.66
Polar Surface Area: 39 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 75.6±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  58.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  520  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -147.8 deg C
    BP  (exp database):  35.1 deg C
    VP  (exp database):  5.29E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.134e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.56e+004 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6266.7 mg/L
    Wat Sol (Exper. database match) =  15600.00
       Exper. Ref:  WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-003  atm-m3/mole
   Group Method:   2.94E-003  atm-m3/mole
   Exper Database: 4.53E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -0.732  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.8934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5771
   Biowin6 (MITI Non-Linear Model):   0.7651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  7.05E+004 Pa (529 mm Hg)
  Log Koa (Koawin est  ): 2.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-011 
       Octanol/air (Koa) model:  2.47E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-009 
       Mackay model           :  3.4E-009 
       Octanol/air (Koa) model:  1.97E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9525 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.47E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.276 (BCF = 1.887)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00453 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9062  hours   (54.37 min)
    Half-Life from Model Lake :      75.98  hours   (3.166 days)

 Removal In Wastewater Treatment:
    Total removal:              64.50  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.85  percent
    Total to Air:               63.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.49            5.48         1000       
   Water     80.9            360          1000       
   Soil      11.4            720          1000       
   Sediment  0.174           3.24e+003    0          
     Persistence Time: 78.8 hr




                    

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