ChemSpider 2D Image | 3897 | C3H8S

3897

  • Molecular FormulaC3H8S
  • Average mass76.161 Da
  • Monoisotopic mass76.034668 Da
  • ChemSpider ID6124

More details:






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

1-Methylethanethiol
200-861-4 [EINECS]
2-Propanethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Propanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Propanthiol [German] [ACD/IUPAC Name]
3897
75-33-2 [RN]
Isopropanethiol
Isopropyl Mercaptan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E52LR62ETC [DBID]
UNII:E52LR62ETC [DBID]
59590_FLUKA [DBID]
AI3-22988 [DBID]
C08391 [DBID]
CHEBI:8474 [DBID]
HSDB 625 [DBID]
NCGC00091817-01 [DBID]
NSC 87537 [DBID]
NSC203270 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • 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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