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Glutaral c 5 h 8 o 2 structure

Subject: Others
Info
  • Published: January 10, 2022
  • Updated: January 10, 2022
  • Language: English
  • Downloads: 40

Contents

  • Retention Index (Kovats):
Molecular Formula C 5 H 8 O 2
Average mass 100. 116 Da
Density 0. 9±0. 1 g/cm 3
Boiling Point 189. 0±13. 0 °C at 760 mmHg
Flash Point 66. 0±16. 8 °C
Molar Refractivity 25. 6±0. 3 cm 3
Polarizability 10. 1±0. 5 10 -24 cm 3
Surface Tension 30. 7±3. 0 dyne/cm
Molar Volume 105. 7±3. 0 cm 3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      -21 °CAlfa Aesar
      -6 °COxford University Chemical Safety Data (No longer updated)More details
      -6 °CJean-Claude Bradley Open Melting Point Dataset15816
      -21 °CJean-Claude Bradley Open Melting Point Dataset7260
      -21 °CAlfa AesarA10500
      -21 °CSynQuest75281, 2115-1-07
      -15 °CBiosynthQ-201162
      -15 °CLabNetworkLN00220666
      -14 °CFooDBFDB000763

    • Experimental Boiling Point:

      100 °CAlfa Aesar
      212 F (100 °C)NIOSHMA2450000
      101 °COxford University Chemical Safety Data (No longer updated)More details
      100 °CAlfa AesarA10500
      101 °CSynQuest75281, 2115-1-07
      189 °CBiosynthQ-201162
      100 °CLabNetworkLN00220666
      10 °C / 71 mmHg (75. 4546 °C / 760 mmHg)FooDBFDB000763

    • Experimental Vapor Pressure:

      17 mmHgNIOSHMA2450000

    • Experimental Flash Point:

      66 °CBiosynthQ-201162
      100 °CLabNetworkLN00220666

    • Experimental Freezing Point:

      7 F (-13. 8889 °C)NIOSHMA2450000

    • Experimental Gravity:

      0. 947 g/mLBiosynthQ-201162
      25 g/mLSynQuest2115-1-07
      1. 123 g/mLAlfa AesarA10500
      1. 062 g/mLAlfa AesarA17876
      1. 106 g/mLSynQuest2115-1-07
      66 g/mLBiosynthQ-201162
      1. 12-1. 14 g/lFluorochem358208

    • Experimental Refraction Index:

      1. 373Alfa AesarA17876
      20FooDBFDB000763

    • Experimental Solubility:

      MiscibleNIOSHMA2450000
  • Miscellaneous

    • Appearance:

      Colorless liquid with a pungent odor. NIOSHMA2450000
      colourless or light yellow liquid with a pungent odourOxford University Chemical Safety Data (No longer updated)More details

    • Stability:

      Stable. Incompatible with strong bases, strong acids, strong oxidizing agents. May discolour upon exposure to air. Keep cold. Oxford University Chemical Safety Data (No longer updated)More details

    • Toxicity:

      ORL-RAT LD50 134 mg kg-1 , SKN-RBT LD50 > 2500 mg kg-1 , IPR-RAT LD50 17. 9 mg kg-1 , ORL-GPG LD50 50 mg kg-1Oxford University Chemical Safety Data (No longer updated)More details

    • Safety:

      22-23-34-37-42/43Alfa AesarA17876
      23/25-34-37-42/43-50Alfa AesarA10500
      26-36/37/39-45-60-61Alfa AesarA17876
      4-9-20-23-26-36/37/39-45-57Alfa AesarA10500
      8Alfa AesarA10500, A17876
      DangerAlfa AesarA10500, A17876
      DangerBiosynthQ-201162
      DANGER: CORROSIVE, burns skin and eyesAlfa AesarA17876
      DANGER: CORROSIVE, POISON, burns skin and eyesAlfa AesarA10500, A17876
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungsAlfa AesarA10500
      GHS05; GHS07; GHS08; GHS09BiosynthQ-201162
      H301-H331-H334-H314-H400-H317-H335-H336Alfa AesarA10500
      H302; H314; H317; H332; H334; H370; H400BiosynthQ-201162
      H331-H334-H314-H400-H302-H317-H335-H336Alfa AesarA17876
      keep cold/Corrosive/Toxic/very toxic to aquatic lifeSynQuest2115-1-07, 75281
      P260; P273; P280; P305+P351+P338; P310BiosynthQ-201162
      P260-P285-P303+P361+P353-P305+P351+P338-P405-P501aAlfa AesarA17876
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501aAlfa AesarA10500
      R25, R26, R34, R41, R42, R43, R50SynQuest2115-1-07, 75281
      S13, S23, S24/25, S26, S28, S36/37/39, S45SynQuest2115-1-07, 75281
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated)More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediatelyNIOSHMA2450000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contactNIOSHMA2450000

    • Symptoms:

      Irritation eyes, skin, respiratory system; dermatitis, sensitization skin; cough, asthma; nausea, vomitingNIOSHMA2450000

    • Target Organs:

      Eyes, skin, respiratory systemNIOSHMA2450000

    • Incompatibility:

      Strong oxidizers, strong bases [Note: Alkaline solutions of glutaraldehyde (i. e., activated glutaraldehyde) react with alcohol, ketones, amines, hydrazines & proteins.]NIOSHMA2450000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drenchNIOSHMA2450000

    • Exposure Limits:

      NIOSH REL : C 0. 2 ppm (0. 8 mg/m 3 ) See Appendix C (Aldehydes) OSHA PEL ?: noneNIOSHMA2450000
  • Gas Chromatography

    • Retention Index (Kovats):

      895 (estimated with error: 45)NIST Spectramainlib_341303, replib_1116

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

Density: 0. 9±0. 1 g/cm 3
Boiling Point: 189. 0±13. 0 °C at 760 mmHg
Vapour Pressure: 0. 6±0. 4 mmHg at 25°C
Enthalpy of Vaporization: 42. 5±3. 0 kJ/mol
Flash Point: 66. 0±16. 8 °C
Index of Refraction: 1. 399
Molar Refractivity: 25. 6±0. 3 cm 3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0. 34
ACD/LogD (pH 5. 5): 0. 18
ACD/BCF (pH 5. 5): 1. 00
ACD/KOC (pH 5. 5): 29. 90
ACD/LogD (pH 7. 4): 0. 18
ACD/BCF (pH 7. 4): 1. 00
ACD/KOC (pH 7. 4): 29. 90
Polar Surface Area: 34 Å 2
Polarizability: 10. 1±0. 5 10 -24 cm 3
Surface Tension: 30. 7±3. 0 dyne/cm
Molar Volume: 105. 7±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) = -0. 18Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 166. 10 (Adapted Stein & Brown method)Melting Pt (deg C): -29. 86 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 88 (Mean VP of Antoine & Grain methods)BP (exp database): 188 dec deg CVP (exp database): 6. 00E-01 mm Hg at 30 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1. 672e+005log Kow used: -0. 18 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 7. 0998e+005 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: AldehydesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 10E-007 atm-m3/moleGroup Method: 2. 39E-008 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 481E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: -0. 18 (KowWin est)Log Kaw used: -5. 347 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 5. 167Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 1. 2691Biowin2 (Non-Linear Model) : 1. 0000Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 0226 (weeks )Biowin4 (Primary Survey Model) : 4. 0966 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1. 3853Biowin6 (MITI Non-Linear Model): 0. 9984Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1. 1592Ready 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): 80 Pa (0. 6 mm Hg)Log Koa (Koawin est ): 5. 167Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 75E-008 Octanol/air (Koa) model: 3. 61E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 35E-006 Mackay model : 3E-006 Octanol/air (Koa) model: 2. 88E-006 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46. 8857 E-12 cm3/molecule-secHalf-Life = 0. 228 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 2. 738 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 18E-006 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 1. 094Log Koc: 0. 039 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. 18 (estimated)Volatilization from Water: Henry LC: 2. 39E-008 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 2. 451E+004 hours (1021 days)Half-Life from Model Lake : 2. 675E+005 hours (1. 115E+004 days)Removal In Wastewater Treatment: Total removal: 1. 85 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 76 percentTotal 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. 4 10. 8 1000 Water 41. 2 360 1000 Soil 58. 3 720 1000 Sediment 0. 0759 3. 24e+003 0 Persistence Time: 484 hr
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