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Essay, 4 pages (1000 words)

1-hexen-6-ol c6h12o structure

Contents

  • Retention Index (Linear):
Molecular Formula C 6 H 12 O
Average mass 100. 159 Da
Density 0. 8±0. 1 g/cm 3
Boiling Point 149. 9±19. 0 °C at 760 mmHg
Flash Point 47. 2±0. 0 °C
Molar Refractivity 31. 1±0. 3 cm 3
Polarizability 12. 3±0. 5 10 -24 cm 3
Surface Tension 28. 1±3. 0 dyne/cm
Molar Volume 120. 2±3. 0 cm 3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <-20 °CSynQuest
      <-20 °CAlfa Aesar
      <-20 °CAlfa AesarA15766
      <-20 °CSynQuest55305, 2301-1-06
      -20 °CBiosynthQ-200544
    • Experimental Boiling Point:

      152-155 °CAlfa Aesar
      154-155 °CFood and Agriculture Organization of the United Nations5-Hexenol
      152-155 °CAlfa AesarA15766
      157 °CSynQuest55305, 2301-1-06
      78-80 °C / 25 mm (191. 7254-194. 3129 °C / 760 mmHg)Oakwood[078461]
    • Experimental Flash Point:

      59 °CAlfa Aesar
      59 °CAlfa Aesar
      47 °CBiosynthQ-200544
      59 °F (15 °C)Alfa AesarA15766
      47 °CSynQuest55305, 2301-1-06
      47 °COakwood[078461]
    • Experimental Gravity:

      20 g/mLMerck Millipore2439
      20 g/lMerck Millipore2439, 814341
      0. 834 g/mLBiosynthQ-200544
      15 g/mLSynQuest2301-1-06
      0. 842 g/mLAlfa AesarA15766
      0. 85 g/mLSynQuest2301-1-06
      0. 834 g/mLOakwood[078461]
      47 g/mLBiosynthQ-200544
    • Experimental Refraction Index:

      1. 435Alfa AesarA15766
      1. 434-1. 437Food and Agriculture Organization of the United Nations5-Hexenol
      1. 436SynQuest55305, 2301-1-06
  • Miscellaneous
    • Appearance:

      Colourless liquid; Green aromaFood and Agriculture Organization of the United Nations5-Hexenol
      Not AvailableNovochemy[NC-18929]
    • Safety:

      20/21/22Novochemy[NC-18929]
      20/21/36/37/39Novochemy[NC-18929]
      26-36/37/39-45Alfa AesarA15766
      3Alfa AesarA15766
      34Alfa AesarA15766
      DangerAlfa AesarA15766
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyesAlfa AesarA15766
      DANGER: FLAMMABLE, irritates skin and eyesAlfa AesarA15766
      Flammable/CorrosiveSynQuest2301-1-06, 55305
      GHS02BiosynthQ-200544
      GHS07; GHS09Novochemy[NC-18929]
      H226BiosynthQ-200544
      H314-H226Alfa AesarA15766
      H332; H403Novochemy[NC-18929]
      IRRITANTMatrix Scientific074794
      P210; P280BiosynthQ-200544
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501aAlfa AesarA15766
      P305+P351+P338; P376; P270Novochemy[NC-18929]
      R10, R36/37/38SynQuest2301-1-06, 55305
      R52/53Novochemy[NC-18929]
      S26, S36/37/39SynQuest2301-1-06, 55305
      WarningBiosynthQ-200544
      WarningNovochemy[NC-18929]
  • Gas Chromatography
    • Retention Index (Kovats):

      850 (estimated with error: 41)NIST Spectramainlib_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 Spectranist 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 Spectranist ri

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

Density: 0. 8±0. 1 g/cm 3
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 cm 3
#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 Å 2
Polarizability: 12. 3±0. 5 10 -24 cm 3
Surface Tension: 28. 1±3. 0 dyne/cm
Molar Volume: 120. 2±3. 0 cm 3

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. 69Boiling 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+004log Kow used: 1. 69 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 7237. 7 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 31E-005 atm-m3/moleGroup Method: 6. 14E-006 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 8. 526E-006 atm-m3/moleLog 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. 961Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8586Biowin2 (Non-Linear Model) : 0. 9373Expert 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. 7915Biowin6 (MITI Non-Linear Model): 0. 9200Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 8522Ready Biodegradability Prediction: YESHydrocarbon 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. 961Kp (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-secHalf-Life = 0. 311 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 727 HrsOzone Reaction: OVERALL Ozone Rate Constant = 1. 200000 E-17 cm3/molecule-secHalf-Life = 0. 955 Days (at 7E11 mol/cm3)Half-Life = 22. 920 HrsFraction sorbed to airborne particulates (phi): 1. 65E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 8. 311Log 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 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 94 percentTotal 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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