Please enter something
Home Page Flashcards Adipic acid C6H10O4 structure - Flashcards

Adipic acid C6H10O4 structure – Flashcards

Flashcard maker : Jacob Herring

C6H10O4 structure
Molecular Formula C6H10O4
Average mass 146.141 Da
Density 1.3±0.1 g/cm3
Boiling Point 338.5±15.0 °C at 760 mmHg
Flash Point 196.1±0.0 °C
Molar Refractivity 33.0±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 52.5±3.0 dyne/cm
Molar Volume 116.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      153 °C TCI A0161
      151-155 °C Alfa Aesar
      151-154 °C Indofine
      [15-0600]
      ,
      [15-0600]
      152 °C Oxford University Chemical Safety Data (No longer updated) More details
      150-154 °C Merck Millipore 2849, 818650
      152 °C Jean-Claude Bradley Open Melting Point Dataset 15578
      153.2 °C Jean-Claude Bradley Open Melting Point Dataset 22499
      153 °C Jean-Claude Bradley Open Melting Point Dataset 13894, 6339
      151-155 °C Alfa Aesar A13705
      151-153 °C Oakwood 005062
      151-153 °C LabNetwork LN00240664
      150-154 °C LabNetwork LN00240664
      151-154 °C Indofine
      [15-0600]
      ,
      [15-0600]
      ,
      [15-0600]
      153 °C / 149 mmHg FooDB FDB008309

    • Experimental Boiling Point:

      205 deg C / 3 mm (446.052 °C / 760 mmHg)
      Alfa Aesar
      337 °C Oxford University Chemical Safety Data (No longer updated) More details
      205 °C / 3 mm (446.052 °C / 760 mmHg)
      Alfa Aesar A13705
      205 °C / 3 mm (446.052 °C / 760 mmHg)
      Oakwood 005062
      205 °C / 3 mm (446.052 °C / 760 mmHg)
      LabNetwork LN00240664
      15 °C / 216 mmHg (50.6012 °C / 760 mmHg)
      FooDB FDB008309

    • Experimental LogP:

      0.079 Vitas-M STL163338

    • Experimental Flash Point:

      196 °C Alfa Aesar
      196 °C Oxford University Chemical Safety Data (No longer updated) More details
      196 °C Alfa Aesar
      196 °F (91.1111 °C)
      Alfa Aesar A13705

    • Experimental Gravity:

      1.36 g/mL Alfa Aesar A13705

    • Experimental Solubility:

      -.82 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      methanol 0.1 g/ml, clear, colorless Indofine
      [15-0600]
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      153 °C TCI
      153 °C TCI A0161
  • Miscellaneous

    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      white crystals or crystalline powder; practically odourless; aqueous phase has a pleasant sour taste Food and Agriculture Organization of the United Nations Hexanedioic acid

    • Stability:

      Stable. Substances to be avoided include ammonia, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details

    • Toxicity:

      solid Oxford University Chemical Safety Data (No longer updated) More details

    • Safety:

      36 Alfa Aesar A13705
      H319 Alfa Aesar A13705
      Safety glasses. 230 C Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13705
      WARNING: Irritates skin and eyes Alfa Aesar A13705
      Xi Abblis Chemicals AB1002557

    • Target Organs:

      Others TargetMol T2228

    • Bio Activity:

      Others TargetMol T2228
  • Gas Chromatography

    • Retention Index (Kovats):

      1330 (estimated with error: 51) NIST Spectra mainlib_228440, replib_163767, replib_332808

    • Retention Index (Normal Alkane):

      2137 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 124049; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 16(5), 2005, 12-12.) NIST Spectra nist ri

    • Retention Index (Linear):

      1372.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 124049; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2137 (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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 124049; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005., 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: 45 C; End T: 250 C; Start time: 10 s; CAS no: 124049; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Campisi, S.; Zappala, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 33(15), 2001, 18-21.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 338.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 196.1±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 116.8±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) = 0.23
 Log Kow (Exper. database match) = 0.08
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 310.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method)
 MP (exp database): 153.2 deg C
 BP (exp database): 337.5 deg C
 VP (exp database): 3.18E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 5.89E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.673e+005
 log Kow used: 0.08 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.08e+004 mg/L (34 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 42286 mg/L
 Wat Sol (Exper. database match) = 30800.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.53E-012 atm-m3/mole
 Group Method: 8.10E-013 atm-m3/mole
 Exper Database: 4.71E-12 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.08 (exp database)
 Log Kaw used: -9.715 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.795
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8234
 Biowin2 (Non-Linear Model) : 0.9020
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.6054 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.4080 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8374
 Biowin6 (MITI Non-Linear Model): 0.9084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3136
 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): 0.000785 Pa (5.89E-006 mm Hg)
 Log Koa (Koawin est ): 9.795
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00382 
 Octanol/air (Koa) model: 0.00153 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.121 
 Mackay model : 0.234 
 Octanol/air (Koa) model: 0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5893 E-12 cm3/molecule-sec
 Half-Life = 1.914 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.964 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.48
 Log Koc: 1.332 

 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: 0.08 (expkow database)

 Volatilization from Water:
 Henry LC: 4.71E-012 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.503E+008 hours (6.261E+006 days)
 Half-Life from Model Lake : 1.639E+009 hours (6.831E+007 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 0.000167 45.9 1000 
 Water 34 208 1000 
 Soil 66 416 1000 
 Sediment 0.0594 1.87e+003 0 
 Persistence Time: 389 hr

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New
Get unstuck with AI assistant right now
  • Enter your topic/question
  • Receive an explanation
Pro tips to get quality response
  • Ask one question at a time
  • Enter a specific assignment topic
  • Aim at least 500 characters
Question
What is the right structure for an essay
Answer
A paragraph is a related group of sentences that develops one main idea. Each paragraph in the body of the essay should contain:
  • a topic sentence that states the main or controlling idea
  • supporting sentences to explain and develop the point you’re making
  • evidence from your reading or an example from the subject area that supports your point
  • analysis of the implication/significance/impact of the evidence finished off with a critical conclusion you have drawn from the evidence.