Nonane C9H20 structure

C9H20 structure
Molecular Formula C9H20
Average mass 128.255 Da
Density 0.7±0.1 g/cm3
Boiling Point 151.7±3.0 °C at 760 mmHg
Flash Point 31.1±0.0 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 177.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a gasoline-like odor. NIOSH RA6115000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20-65-66 Alfa Aesar A16177
      23-36-62 Alfa Aesar A16177
      3 Alfa Aesar A16177
      Danger Alfa Aesar A16177
      Danger Biosynth W-108667
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A16177
      GHS02; GHS07; GHS08 Biosynth W-108667
      H226; H304; H315; H319; H332; H336 Biosynth W-108667
      H304-H226-H332-EUH066 Alfa Aesar A16177
      Irritant SynQuest 52593, 8169-3-12
      P261; P301+P310; P305+P351+P338; P331 Biosynth W-108667
      P261-P280f-P301+P310-P315 Alfa Aesar A16177
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH RA6115000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH RA6115000
    • Symptoms:

      Irritation eyes, skin, nose, throat; headache, drowsiness, dizziness, confusion, nausea, tremor, incoordination; chemical pneumonitis (aspiration liquid) NIOSH RA6115000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH RA6115000
    • Incompatibility:

      Strong oxidizers (e.g., peroxides, nitrates, perchlorates) NIOSH RA6115000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: Daily Remove: When wet (flammable) Change: No recommendation Provide: Eyewash NIOSH RA6115000
    • Exposure Limits:

      NIOSH REL : TWA 200 ppm (1050 mg/m 3 ) OSHA PEL ?: none NIOSH RA6115000
  • Gas Chromatography
    • Retention Index (Kovats):

      916 (estimated with error: 39) NIST Spectra mainlib_228006, replib_2665, replib_249212
    • Retention Index (Lee):

      138.27 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 111842; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      144.03 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 111842; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      900 (Column class: All column type… (show more) s; CAS no: 111842; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 151.7±3.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6231.33
ACD/KOC (pH 5.5): 18103.10
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6231.33
ACD/KOC (pH 7.4): 18103.10
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 177.1±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) = 4.76
 Log Kow (Exper. database match) = 5.65
 Exper. Ref: DAYLIGHT (2003)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -56.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.96 (Mean VP of Antoine & Grain methods)
 MP (exp database): -53.5 deg C
 BP (exp database): 150.8 deg C
 VP (exp database): 4.45E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.4058
 log Kow used: 5.65 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 220 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.28467 mg/L
 Wat Sol (Exper. database match) = 220.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E+000 atm-m3/mole
 Group Method: 4.77E+000 atm-m3/mole
 Exper Database: 3.40E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.063E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.65 (exp database)
 Log Kaw used: 2.143 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9033
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2008 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6773
 Biowin6 (MITI Non-Linear Model): 0.8663
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2234
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8713
 BioHC Half-Life (days) : 7.4345

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 593 Pa (4.45 mm Hg)
 Log Koa (Koawin est ): 3.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.06E-009 
 Octanol/air (Koa) model: 7.89E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-007 
 Mackay model : 4.04E-007 
 Octanol/air (Koa) model: 6.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6974 E-12 cm3/molecule-sec
 Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.236 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.94E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 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 = 2.651 (BCF = 447.2)
 log Kow used: 5.65 (expkow database)

 Volatilization from Water:
 Henry LC: 3.4 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.156 hours
 Half-Life from Model Lake : 107.6 hours (4.482 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.92 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 56.95 percent
 Total to Air: 42.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.78 25.2 1000 
 Water 18.3 208 1000 
 Soil 27.7 416 1000 
 Sediment 47.3 1.87e+003 0 
 Persistence Time: 251 hr




 

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