ChemSpider 2D Image | Propyl thioacetate | C5H10OS

Propyl thioacetate

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID55234

More details:






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

218-984-7 [EINECS]
2307-10-0 [RN]
Éthanethioate de S-propyle [French] [ACD/IUPAC Name]
Ethanethioic acid S-propyl ester
Ethanethioic acid, S-propyl ester [ACD/Index Name]
MFCD00039937 [MDL number]
Propyl thioacetate
S-Propyl ethanethioate [ACD/IUPAC Name]
S-Propyl-ethanthioat [German] [ACD/IUPAC Name]
[2307-10-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y7284NZ6EP [DBID]
FEMA No. 3385 [DBID]
UNII:Y7284NZ6EP [DBID]
UNII-Y7284NZ6EP [DBID]
ZINC01850875 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      905 (estimated with error: 89) NIST Spectra mainlib_25794
      851 (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: 2307100; 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: 2307100; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Comparison of the retention indices and differential molar free energies of solution for thiolic and carboxylic esters on gas-chromatographic columns with various polarities, Izv. Akad. Nauk SSSR Ser. Khim., 10, 1981, 1877-1880, In original 2284-2288.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      848 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 2307100; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      1160 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 240 C; End time: 2 min; Start time: 1.5 min; CAS no: 2307100; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M., Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS, J. Food Comp. Anal., 20, 2007, 31-44.) NIST Spectra nist ri
    • Retention Index (Linear):

      1200 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 2307100; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Formation of aroma compounds and lipoxygenase (EC 1.13.11.12) activity in unblanced leek (Allium ampeloprasum Var. Bulga) slices during long-term frozen storage, J. Agric. Food Chem., 51, 2003, 1970-1976.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 141.4±9.0 °C at 760 mmHg
Vapour Pressure: 5.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 36.0±12.3 °C
Index of Refraction: 1.457
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.80
ACD/KOC (pH 5.5): 215.90
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.80
ACD/KOC (pH 7.4): 215.90
Polar Surface Area: 42 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 122.2±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):  160.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9515
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15640 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.972E-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:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4602
   Biowin6 (MITI Non-Linear Model):   0.5028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  295 Pa (2.21 mm Hg)
  Log Koa (Koawin est  ): 3.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  8.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-007 
       Mackay model           :  8.14E-007 
       Octanol/air (Koa) model:  7.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1283 E-12 cm3/molecule-sec
      Half-Life =     1.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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 = 0.228 (BCF = 1.692)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.896  hours
    Half-Life from Model Lake :      166.4  hours   (6.933 days)

 Removal In Wastewater Treatment:
    Total removal:               7.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                5.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.28            36           1000       
   Water     42.8            360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 259 hr




                    

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