Propionic anhydride C6H10O3 structure – Flashcards

Flashcard maker : Tilly Wilkinson

Molecular Formula C6H10O3
Average mass 130.142 Da
Density 1.0±0.1 g/cm3
Boiling Point 168.4±8.0 °C at 760 mmHg
Flash Point 73.9±0.0 °C
Molar Refractivity 31.7±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 128.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -45 °C Alfa Aesar
      -45 °C Oxford University Chemical Safety Data (No longer updated) More details
      -45 °C Jean-Claude Bradley Open Melting Point Dataset 16088, 17468
      -44 °C Jean-Claude Bradley Open Melting Point Dataset 8312
      -45 °C Alfa Aesar A12955
      -45 °C SynQuest 2126-1-03
      -42 °C LabNetwork LN00194987
    • Experimental Boiling Point:

      166-168 °C Alfa Aesar
      167 °C Oxford University Chemical Safety Data (No longer updated) More details
      166-168 °C Alfa Aesar A12955
      167 °C SynQuest 2126-1-03
      167 °C LabNetwork LN00194987
    • Experimental Flash Point:

      63 °C Alfa Aesar
      63 °C Oxford University Chemical Safety Data (No longer updated) More details
      63 °C Alfa Aesar
      63 °F (17.2222 °C)
      Alfa Aesar A12955
      63 °C SynQuest 2126-1-03
      74 °C LabNetwork LN00194987
    • Experimental Gravity:

      20 g/mL Merck Millipore 1930
      20 g/l Merck Millipore 1930, 800608
      1.012 g/mL Alfa Aesar A12955
      1.012 g/mL SynQuest 2126-1-03
    • Experimental Refraction Index:

      1.404 Alfa Aesar A12955
      1.404 SynQuest 2126-1-03
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -43 °C J&K Scientific 906385, 261657
  • Miscellaneous
    • Appearance:

      colourless liquid with an unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents, water, moisture, most common metals,active halogen compounds, ammonia, amines. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2360 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-45 Alfa Aesar A12955
      34 Alfa Aesar A12955
      8 Alfa Aesar A12955
      Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon SynQuest 2126-1-03
      Danger Alfa Aesar A12955
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12955
      H314 Alfa Aesar A12955
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A12955
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      921 (estimated with error: 89) NIST Spectra mainlib_227789, replib_20822, replib_134125

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

Density: 1.0±0.1 g/cm3
Boiling Point: 168.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.408
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.43
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.43
Polar Surface Area: 43 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 128.2±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) = 0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 102.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -69.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)
 MP (exp database): -45 deg C
 BP (exp database): 170 deg C
 VP (exp database): 1.36E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.143e+004
 log Kow used: 0.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 62887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.28E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.448E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.40 (KowWin est)
 Log Kaw used: -2.590 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6856
 Biowin2 (Non-Linear Model) : 0.7614
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9116 (weeks )
 Biowin4 (Primary Survey Model) : 3.6600 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4246
 Biowin6 (MITI Non-Linear Model): 0.4174
 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): 181 Pa (1.36 mm Hg)
 Log Koa (Koawin est ): 2.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-008 
 Octanol/air (Koa) model: 2.4E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-007 
 Mackay model : 1.32E-006 
 Octanol/air (Koa) model: 1.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9136 E-12 cm3/molecule-sec
 Half-Life = 11.707 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.869
 Log Koc: 0.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.120E+004 L/mol-sec
 Kb Half-Life at pH 8: 1.031 minutes
 Kb Half-Life at pH 7: 10.314 minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.40 (estimated)

 Volatilization from Water:
 Henry LC: 6.28E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 11.8 hours
 Half-Life from Model Lake : 224.4 hours (9.349 days)

 Removal In Wastewater Treatment:
 Total removal: 5.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.71 percent
 Total to Air: 3.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.5 281 1000 
 Water 43.9 360 1000 
 Soil 42.5 720 1000 
 Sediment 0.0822 3.24e+003 0 
 Persistence Time: 296 hr


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