ethyl p-toluenesulfonate C9H12O3S structure – Flashcards

Flashcard maker : Daphne Armenta

Molecular Formula C9H12O3S
Average mass 200.255 Da
Density 1.2±0.1 g/cm3
Boiling Point 306.2±11.0 °C at 760 mmHg
Flash Point 157.8±0.0 °C
Molar Refractivity 51.2±0.4 cm3
Polarizability 20.3±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 170.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      29-34 °C Alfa Aesar
      29-32 °C Merck Millipore 1038, 808332
      34 °C Jean-Claude Bradley Open Melting Point Dataset 14483
      34.5 °C Jean-Claude Bradley Open Melting Point Dataset 21135
      32 °C Jean-Claude Bradley Open Melting Point Dataset 7204
      29-34 °C Alfa Aesar B24658
    • Experimental Boiling Point:

      221 °C Alfa Aesar
      221 °C Alfa Aesar B24658
    • Experimental Flash Point:

      30 °C TCI T0268
      157 °C Alfa Aesar
      157 °C Alfa Aesar
      157 °F (69.4444 °C)
      Alfa Aesar B24658
    • Experimental Gravity:

      1.17 g/mL Alfa Aesar B24658
    • Experimental Refraction Index:

      1.511 Alfa Aesar B24658
  • Miscellaneous
    • Safety:

      22-36/37/38-68 Alfa Aesar B24658
      26-36/37 Alfa Aesar B24658
      6.1 Alfa Aesar B24658
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24658
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B24658
      H341-H302-H315-H319-H335 Alfa Aesar B24658
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar B24658
      Warning Alfa Aesar B24658
  • Gas Chromatography
    • Retention Index (Kovats):

      1589 (estimated with error: 89) NIST Spectra mainlib_72992, replib_158809, replib_227920

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 157.8±0.0 °C
Index of Refraction: 1.513
Molar Refractivity: 51.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.21
ACD/KOC (pH 5.5): 288.62
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.21
ACD/KOC (pH 7.4): 288.62
Polar Surface Area: 52 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 170.4±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) = 1.96
 Log Kow (Exper. database match) = 1.81
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 88.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000819 (Modified Grain method)
 MP (exp database): 34.5 deg C
 BP (exp database): 173 @ 15 mm Hg deg C
 Subcooled liquid VP: 0.000997 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1242
 log Kow used: 1.81 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 319.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.18E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.737E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.81 (exp database)
 Log Kaw used: -4.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.127
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7069
 Biowin2 (Non-Linear Model) : 0.6775
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6818 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4903 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2405
 Biowin6 (MITI Non-Linear Model): 0.1172
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0290
 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): 0.133 Pa (0.000997 mm Hg)
 Log Koa (Koawin est ): 6.127
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.26E-005 
 Octanol/air (Koa) model: 3.29E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000814 
 Mackay model : 0.0018 
 Octanol/air (Koa) model: 2.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0454 E-12 cm3/molecule-sec
 Half-Life = 5.229 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 62.753 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 882.1
 Log Koc: 2.946 

 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 = 0.694 (BCF = 4.94)
 log Kow used: 1.81 (expkow database)

 Volatilization from Water:
 Henry LC: 1.18E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 703.6 hours (29.32 days)
 Half-Life from Model Lake : 7794 hours (324.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.01 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.43 125 1000 
 Water 33.3 900 1000 
 Soil 64.2 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 824 hr


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