2-Propanethiol C3H8S structure

Flashcard maker : Andrew Hubbs

Molecular FormulaC3H8S
Average mass76.161 Da
Density0.8±0.1 g/cm3
Boiling Point55.8±8.0 °C at 760 mmHg
Flash Point-17.6±18.6 °C
Molar Refractivity23.8±0.3 cm3
Polarizability9.4±0.5 10-24cm3
Surface Tension22.2±3.0 dyne/cm
Molar Volume92.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -130 °C TCI P0489
      -131 °C Alfa Aesar
      -130.5 °C Jean-Claude Bradley Open Melting Point Dataset 21294
      -131 °C Jean-Claude Bradley Open Melting Point Dataset 13171, 3049
      -131 °C Alfa Aesar 43422
      -131 °C LabNetwork LN00196734
      -130.7 °C FooDB FDB008281
    • Experimental Boiling Point:

      57-60 °C Alfa Aesar
      57-60 °C Food and Agriculture Organization of the United Nations 2-Propanethiol
      57-60 °C Alfa Aesar 43422
      57-60 °C LabNetwork LN00196734
      58 °C FooDB FDB008281
    • Experimental Flash Point:

      -34 °C Alfa Aesar
      -34 °F (-36.6667 °C)
      Alfa Aesar 43422
      -34 °C LabNetwork LN00196734
    • Experimental Gravity:

      20 g/mL Merck Millipore 1764
      20 g/l Merck Millipore 1764, 807532
      0.82 g/mL Alfa Aesar 43422
    • Experimental Refraction Index:

      1.4255 Alfa Aesar 43422
      1.428-1.434 Food and Agriculture Organization of the United Nations 2-Propanethiol
      20 FooDB FDB008281
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -130 °C TCI
      -130 °C TCI P0489
  • Miscellaneous
    • Appearance:

      colourless liquid with onion odour Food and Agriculture Organization of the United Nations 2-Propanethiol
    • Safety:

      11-36/37/38-50/53 Alfa Aesar 43422
      3 Alfa Aesar 43422
      9-16-23-26-33-37-57-60 Alfa Aesar 43422
      9-16-23-26-37-60-61 Alfa Aesar 43422
      Danger Alfa Aesar 43422
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar 43422
      H225-H400-H410-H315-H319-H335 Alfa Aesar 43422
      P210-P261-P280g-P273-P305+P351+P338-P501a Alfa Aesar 43422
  • Gas Chromatography
    • Retention Index (Kovats):

      559 (estimated with error: 46) NIST Spectra mainlib_231056, replib_373, replib_118523, replib_51453
      566 (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: 75332; 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: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 75332; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75332; 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
      565.9 (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: 75332; 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
      569 (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: 75332; 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
      572.1 (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: 75332; 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
      581.7 (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: 75332; 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
      555 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 60 C; CAS no: 75332; Active phase: Apiezon M; Substrate: Chromosorb WAW; Data type: Kovats RI; Authors: Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V., Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol, Nahrung, 29(7), 1985, 671-680.) NIST Spectra nist ri
      537 (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: 75332; 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
      540 (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: 75332; 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
      773 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75332; 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):

      539 (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: 75332; 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
      562 (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: 170 C; CAS no: 75332; Active phase: PONA; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.T.; Yang, H.Y.; Zong, B.N.; Lu, W.Z., determination and distribution of sulfur compounds in gasoline by gas chromatography-atomic emission detector, Chinise J. Anal. Chem. (Fenxi Huaxue), 31(10), 2003, 1153-1158.) NIST Spectra nist ri
      522 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75332; 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.) 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: 55.8±8.0 °C at 760 mmHg
Vapour Pressure: 245.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.9±0.0 kJ/mol
Flash Point: -17.6±18.6 °C
Index of Refraction: 1.428
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.55
ACD/KOC (pH 5.5): 259.46
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.55
ACD/KOC (pH 7.4): 259.39
Polar Surface Area: 39 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 92.5±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) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 68.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -101.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 265 (Mean VP of Antoine & Grain methods)
 MP (exp database): -130.5 deg C
 BP (exp database): 52.5 deg C
 VP (exp database): 2.77E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4835
 log Kow used: 1.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3738.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.61E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.492E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: -0.725 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.405
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7113
 Biowin2 (Non-Linear Model) : 0.8729
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0309 (weeks )
 Biowin4 (Primary Survey Model) : 3.7379 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4357
 Biowin6 (MITI Non-Linear Model): 0.5662
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5111
 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): 3.69E+004 Pa (277 mm Hg)
 Log Koa (Koawin est ): 2.405
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.12E-011 
 Octanol/air (Koa) model: 6.24E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.93E-009 
 Mackay model : 6.5E-009 
 Octanol/air (Koa) model: 4.99E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.9666 E-12 cm3/molecule-sec
 Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.676 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.72E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 0.597 (BCF = 3.957)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.00461 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.001 hours
 Half-Life from Model Lake : 84.1 hours (3.504 days)

 Removal In Wastewater Treatment:
 Total removal: 64.91 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 0.93 percent
 Total to Air: 63.94 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.73 6.11 1000 
 Water 75.9 360 1000 
 Soil 16.2 720 1000 
 Sediment 0.201 3.24e+003 0 
 Persistence Time: 83.9 hr




 

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