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Ethyl thioacetate C4H8OS structure – Flashcards

Flashcard maker : Mike Bryan

Contents

Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₄H₈OS
Average mass	104.171 Da
Density	1.0±0.1 g/cm³
Boiling Point	116.4±9.0 °C at 760 mmHg
Flash Point	18.3±0.0 °C
Molar Refractivity	28.6±0.3 cm³
Polarizability	11.3±0.5 10^-24cm³
Surface Tension	29.9±3.0 dyne/cm
Molar Volume	105.7±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  117 °C Food and Agriculture Organization of the United Nations S-Ethyl acetothioate
  
  116-117 °C Alfa Aesar A10680
  
  116 °C (Literature) LabNetwork LN00236902
  
  116-117 °C FooDB FDB003210
- Experimental Flash Point:
  
  20 °C Alfa Aesar
  
  20 °F (-6.6667 °C)
  Alfa Aesar A10680
  
  65 °C LabNetwork LN00236902
- Experimental Gravity:
  
  0.98 g/mL Alfa Aesar A10680
- Experimental Refraction Index:
  
  1.456-1.468 Food and Agriculture Organization of the United Nations S-Ethyl acetothioate
  
  21 FooDB FDB003210

Miscellaneous

Appearance:

clear liquid Food and Agriculture Organization of the United Nations S-Ethyl acetothioate

Safety:

11-36/37/38 Alfa Aesar A10680

3 Alfa Aesar A10680

9-16-23-26-33-37-60 Alfa Aesar A10680

Danger Alfa Aesar A10680

H225-H315-H319-H335 Alfa Aesar A10680

P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A10680

Gas Chromatography

Retention Index (Kovats):

806 (estimated with error: 89) NIST Spectra mainlib_245141, replib_250128, replib_99459

754 (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: 625605; 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: 625605; 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):

749 (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: 625605; 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

756 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 625605; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri

767 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 625605; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri

1109 (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: 625605; 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):

1092 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 625605; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

1080 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 625605; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker’s yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) 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:	116.4±9.0 °C at 760 mmHg
Vapour Pressure:	18.3±0.2 mmHg at 25°C
Enthalpy of Vaporization:	35.5±3.0 kJ/mol
Flash Point:	18.3±0.0 °C
Index of Refraction:	1.454
Molar Refractivity:	28.6±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.26
ACD/LogD (pH 5.5):	1.38
ACD/BCF (pH 5.5):	6.53
ACD/KOC (pH 5.5):	133.37
ACD/LogD (pH 7.4):	1.38
ACD/BCF (pH 7.4):	6.53
ACD/KOC (pH 7.4):	133.37
Polar Surface Area:	42 Å²
Polarizability:	11.3±0.5 10^-24cm³
Surface Tension:	29.9±3.0 dyne/cm
Molar Volume:	105.7±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) = 0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 138.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods)
 BP (exp database): 116.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.786e+004
 log Kow used: 0.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 47467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.28E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.003E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.71 (KowWin est)
 Log Kaw used: -2.470 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.180
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6980
 Biowin2 (Non-Linear Model) : 0.8219
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9690 (weeks )
 Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4525
 Biowin6 (MITI Non-Linear Model): 0.4967
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7029
 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): 2.29E+003 Pa (17.2 mm Hg)
 Log Koa (Koawin est ): 3.180
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.31E-009 
 Octanol/air (Koa) model: 3.72E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.72E-008 
 Mackay model : 1.05E-007 
 Octanol/air (Koa) model: 2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.0987 E-12 cm3/molecule-sec
 Half-Life = 2.098 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.174 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.6E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.878
 Log Koc: 0.896 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.71 (estimated)

 Volatilization from Water:
 Henry LC: 8.28E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.258 hours
 Half-Life from Model Lake : 175.7 hours (7.32 days)

 Removal In Wastewater Treatment:
 Total removal: 5.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.71 percent
 Total to Air: 4.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.52 50.4 1000 
 Water 45.6 360 1000 
 Soil 45.8 720 1000 
 Sediment 0.0876 3.24e+003 0 
 Persistence Time: 263 hr

Click to predict properties on the Chemicalize site

Ethyl thioacetate C4H8OS structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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