5-Oxohexanoic acid C6H10O3 structure – Flashcards

Flashcard maker : Jacob Herring

C6H10O3 structure
Molecular Formula C6H10O3
Average mass 130.142 Da
Density 1.1±0.1 g/cm3
Boiling Point 275.5±13.0 °C at 760 mmHg
Flash Point 134.6±16.3 °C
Molar Refractivity 31.4±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 38.8±3.0 dyne/cm
Molar Volume 119.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      12-14 °C Alfa Aesar
      13.5 °C Jean-Claude Bradley Open Melting Point Dataset 18056
      12 °C Jean-Claude Bradley Open Melting Point Dataset 4532
      12-14 °C Alfa Aesar L03978
      13-14 °C Oakwood
      13-14 °C LabNetwork LN00223792
    • Experimental Boiling Point:

      274-275 °C Alfa Aesar
      274-275 °C Alfa Aesar L03978
      274-275 °C Oakwood
      274-275 °C LabNetwork LN00223792
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar L03978
      113 °C Oakwood
      230 °C LabNetwork LN00223792
    • Experimental Gravity:

      1.1 g/mL Alfa Aesar L03978
      1.09 g/mL Oakwood
      1.1 g/mL Fluorochem
      1.1 g/l Fluorochem 208771
    • Experimental Refraction Index:

      1.4451 Alfa Aesar L03978
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar L03978
      36/38 Alfa Aesar L03978
      GHS07; GHS09 Novochemy
      H315-H319 Alfa Aesar L03978
      H332; H403 Novochemy
      IRRITANT Alfa Aesar L03978
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L03978
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      Warning Alfa Aesar L03978
      Warning Novochemy
      WARNING: Irritates skin and eyes Alfa Aesar L03978
  • Gas Chromatography
    • Retention Index (Kovats):

      1110 (estimated with error: 89) NIST Spectra mainlib_342364, replib_231304
    • Retention Index (Normal Alkane):

      2418 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 3128061; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 275.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 134.6±16.3 °C
Index of Refraction: 1.440
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 119.3±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) = 0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 244.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 50.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00721 (Mean VP of Antoine & Grain methods)
 MP (exp database): 13.5 deg C
 BP (exp database): 274.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.273e+005
 log Kow used: 0.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.6641e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.49E-010 atm-m3/mole
 Group Method: 7.73E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.00 (KowWin est)
 Log Kaw used: -7.576 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.576
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7651
 Biowin2 (Non-Linear Model) : 0.7943
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2537 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0233 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7725
 Biowin6 (MITI Non-Linear Model): 0.8854
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6294
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.997 Pa (0.00748 mm Hg)
 Log Koa (Koawin est ): 7.576
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.01E-006 
 Octanol/air (Koa) model: 9.25E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000109 
 Mackay model : 0.000241 
 Octanol/air (Koa) model: 0.000739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8256 E-12 cm3/molecule-sec
 Half-Life = 1.567 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.804 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.00 (estimated)

 Volatilization from Water:
 Henry LC: 7.73E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.641E+006 hours (3.6E+005 days)
 Half-Life from Model Lake : 9.426E+007 hours (3.928E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00271 37.6 1000 
 Water 34.1 208 1000 
 Soil 65.9 416 1000 
 Sediment 0.0594 1.87e+003 0 
 Persistence Time: 389 hr


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