Ethanethiol C2H6S structure

Flashcard maker : Donna Chou

Molecular Formula C2H6S
Average mass 62.134 Da
Density 0.8±0.1 g/cm3
Boiling Point 34.7±3.0 °C at 760 mmHg
Flash Point -17.2±0.0 °C
Molar Refractivity 19.2±0.3 cm3
Polarizability 7.6±0.5 10-24cm3
Surface Tension 21.9±3.0 dyne/cm
Molar Volume 75.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -148 °C Alfa Aesar
      -148 °C Oxford University Chemical Safety Data (No longer updated) More details
      -148 °C Alfa Aesar 22585
      -147.8 °C FooDB FDB009365
    • Experimental Boiling Point:

      35 °C Alfa Aesar
      95 F (35 °C)
      NIOSH KI9625000
      35 °C Food and Agriculture Organization of the United Nations Ethanethiol
      35 °C Oxford University Chemical Safety Data (No longer updated) More details
      35 °C Alfa Aesar 22585
      35 °C Oakwood
      [094484]
      35 °C LabNetwork LN00193091
    • Experimental Ionization Potent:

      9.29 Ev NIOSH KI9625000
    • Experimental Vapor Pressure:

      442 mmHg NIOSH KI9625000
    • Experimental Flash Point:

      -55 F (-48.3333 °C)
      NIOSH KI9625000
      -45 °C Oxford University Chemical Safety Data (No longer updated) More details
      -48 °C Alfa Aesar
      -48 °F (-44.4444 °C)
      Alfa Aesar 22585
      -45 °C Oakwood
      [094484]
      -48 °C LabNetwork LN00193091
    • Experimental Freezing Point:

      -228 F (-144.4444 °C)
      NIOSH KI9625000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1162
      20 g/l Merck Millipore 1162, 800796
      0.84 g/mL Alfa Aesar 22585
      0.839 g/mL Oakwood
      [094484]
    • Experimental Refraction Index:

      1.431 Alfa Aesar 22585
      1.425-1.431 Food and Agriculture Organization of the United Nations Ethanethiol
    • Experimental Solubility:

      0.7% NIOSH KI9625000
      Soluble in alcohol, ether, water Alfa Aesar 22585
  • 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      colourless liquid with a penetrating, Oxford University Chemical Safety Data (No longer updated) More details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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