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Home Page Flashcards 1-Hexen-6-ol C6H12O structure - Flashcards

1-Hexen-6-ol C6H12O structure – Flashcards

Flashcard maker : Stephen Sanchez

Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.8±0.1 g/cm3
Boiling Point 149.9±19.0 °C at 760 mmHg
Flash Point 47.2±0.0 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 28.1±3.0 dyne/cm
Molar Volume 120.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      <-20 °C SynQuest
      <-20 °C Alfa Aesar
      <-20 °C Alfa Aesar A15766
      <-20 °C SynQuest 55305, 2301-1-06
      -20 °C Biosynth Q-200544

    • Experimental Boiling Point:

      152-155 °C Alfa Aesar
      154-155 °C Food and Agriculture Organization of the United Nations 5-Hexenol
      152-155 °C Alfa Aesar A15766
      157 °C SynQuest 55305, 2301-1-06
      78-80 °C / 25 mm (191.7254-194.3129 °C / 760 mmHg)
      Oakwood
      [078461]

    • Experimental Flash Point:

      59 °C Alfa Aesar
      59 °C Alfa Aesar
      47 °C Biosynth Q-200544
      59 °F (15 °C)
      Alfa Aesar A15766
      47 °C SynQuest 55305, 2301-1-06
      47 °C Oakwood
      [078461]

    • Experimental Gravity:

      20 g/mL Merck Millipore 2439
      20 g/l Merck Millipore 2439, 814341
      0.834 g/mL Biosynth Q-200544
      15 g/mL SynQuest 2301-1-06
      0.842 g/mL Alfa Aesar A15766
      0.85 g/mL SynQuest 2301-1-06
      0.834 g/mL Oakwood
      [078461]
      47 g/mL Biosynth Q-200544

    • Experimental Refraction Index:

      1.435 Alfa Aesar A15766
      1.434-1.437 Food and Agriculture Organization of the United Nations 5-Hexenol
      1.436 SynQuest 55305, 2301-1-06
  • Miscellaneous

    • Appearance:

      Colourless liquid; Green aroma Food and Agriculture Organization of the United Nations 5-Hexenol
      Not Available Novochemy
      [NC-18929]

    • Safety:

      20/21/22 Novochemy
      [NC-18929]
      20/21/36/37/39 Novochemy
      [NC-18929]
      26-36/37/39-45 Alfa Aesar A15766
      3 Alfa Aesar A15766
      34 Alfa Aesar A15766
      Danger Alfa Aesar A15766
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A15766
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15766
      Flammable/Corrosive SynQuest 2301-1-06, 55305
      GHS02 Biosynth Q-200544
      GHS07; GHS09 Novochemy
      [NC-18929]
      H226 Biosynth Q-200544
      H314-H226 Alfa Aesar A15766
      H332; H403 Novochemy
      [NC-18929]
      IRRITANT Matrix Scientific 074794
      P210; P280 Biosynth Q-200544
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15766
      P305+P351+P338; P376; P270 Novochemy
      [NC-18929]
      R10,R36/37/38 SynQuest 2301-1-06, 55305
      R52/53 Novochemy
      [NC-18929]
      S26,S36/37/39 SynQuest 2301-1-06, 55305
      Warning Biosynth Q-200544
      Warning Novochemy
      [NC-18929]
  • Gas Chromatography

    • Retention Index (Kovats):

      850 (estimated with error: 41) NIST Spectra mainlib_352732, replib_288423, replib_1067

    • Retention Index (Normal Alkane):

      1394 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 821410; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri

    • Retention Index (Linear):

      878.6 (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: 821410; 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., 2008.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 149.9±19.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.1±6.0 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.35
ACD/KOC (pH 5.5): 130.74
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 130.74
Polar Surface Area: 20 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 120.2±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) = 1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.887 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.371e+004
 log Kow used: 1.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7237.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.31E-005 atm-m3/mole
 Group Method: 6.14E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.526E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.69 (KowWin est)
 Log Kaw used: -3.271 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.961
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8586
 Biowin2 (Non-Linear Model) : 0.9373
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
 Biowin4 (Primary Survey Model) : 3.8327 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7915
 Biowin6 (MITI Non-Linear Model): 0.9200
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8522
 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): 106 Pa (0.792 mm Hg)
 Log Koa (Koawin est ): 4.961
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.84E-008 
 Octanol/air (Koa) model: 2.24E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.03E-006 
 Mackay model : 2.27E-006 
 Octanol/air (Koa) model: 1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.4358 E-12 cm3/molecule-sec
 Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.727 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.311
 Log Koc: 0.920 

 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 = 0.599 (BCF = 3.97)
 log Kow used: 1.69 (estimated)

 Volatilization from Water:
 Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 45.75 hours (1.906 days)
 Half-Life from Model Lake : 583 hours (24.29 days)

 Removal In Wastewater Treatment:
 Total removal: 2.76 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 percent
 Total to Air: 0.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.762 5.62 1000 
 Water 36 360 1000 
 Soil 63.2 720 1000 
 Sediment 0.0961 3.24e+003 0 
 Persistence Time: 374 hr

Click to predict properties on the Chemicalize site

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