Nonane c9h20 structure

Contents

• Retention Index (Normal Alkane):

• Experimental data
• Predicted – ACD/Labs
• Predicted – EPISuite
• Predicted – ChemAxon
• Predicted – Mcule

• Experimental Physico-chemical Properties

  • Experimental Melting Point:

    -53 °CAlfa Aesar

    -53 °CIndofine[05-0900],[05-0900]

    -53 °COxford University Chemical Safety Data (No longer updated)More details

    -54 °CJean-Claude Bradley Open Melting Point Dataset13636

    -53. 5 °CJean-Claude Bradley Open Melting Point Dataset20387

    -53 °CJean-Claude Bradley Open Melting Point Dataset16021, 8111

    -53 °CAlfa AesarA16177

    0. 718 °CLabNetworkLN00164304

    -53 °CIndofine[05-0900],[05-0900],[05-0900]

    -51 °CFooDBFDB000757

  • Experimental Boiling Point:

    150-152 °CAlfa Aesar

    303 F (150. 5556 °C)NIOSHRA6115000

    151 °COxford University Chemical Safety Data (No longer updated)More details

    150-152 °CAlfa AesarA16177

    151 °CLabNetworkLN00164304

    150. 8 °CFooDBFDB000757

  • Experimental Ionization Potent:

    10. 21 EvNIOSHRA6115000

  • Experimental Vapor Pressure:

    3 mmHgNIOSHRA6115000

  • Experimental Flash Point:

    31 °CAlfa Aesar

    88 F (31. 1111 °C)NIOSHRA6115000

    31 °COxford University Chemical Safety Data (No longer updated)More details

    31 °CAlfa Aesar

    31 °F (-0. 5556 °C)Alfa AesarA16177

    100 °CSynQuest52593, 8169-3-12

    31 °COakwood098885

    31 °CLabNetworkLN00164304

  • Experimental Freezing Point:

    -60 F (-51. 1111 °C)NIOSHRA6115000

  • Experimental Gravity:

    20 g/mLMerck Millipore1679

    20 g/lMerck Millipore1679, 806838

    0. 718 g/mLAlfa AesarA16177

    1. 15 g/mLSynQuest8169-3-12

  • Experimental Refraction Index:

    1. 4054Alfa AesarA16177

  • Experimental Solubility:

    InsolubleNIOSHRA6115000

• Miscellaneous

  • Appearance:

    Colorless liquid with a gasoline-like odor. NIOSHRA6115000

    colourless liquidOxford University Chemical Safety Data (No longer updated)More details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 Oxford University Chemical Safety Data (No longer updated)More details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:

    10-20-65-66Alfa AesarA16177

    23-36-62Alfa AesarA16177

    3Alfa AesarA16177

    DangerAlfa AesarA16177

    DangerBiosynthW-108667

    DANGER: FLAMMABLE, irritates skin, eyes, lungsAlfa AesarA16177

    GHS02; GHS07; GHS08BiosynthW-108667

    H226; H304; H315; H319; H332; H336BiosynthW-108667

    H304-H226-H332-EUH066Alfa AesarA16177

    IrritantSynQuest52593, 8169-3-12

    P261; P301+P310; P305+P351+P338; P331BiosynthW-108667

    P261-P280f-P301+P310-P315Alfa AesarA16177

    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 immediatelyNIOSHRA6115000

  • Exposure Routes:

    inhalation, ingestion, skin and/or eye contactNIOSHRA6115000

  • Symptoms:

    Irritation eyes, skin, nose, throat; headache, drowsiness, dizziness, confusion, nausea, tremor, incoordination; chemical pneumonitis (aspiration liquid)NIOSHRA6115000

  • Target Organs:

    Eyes, skin, respiratory system, central nervous systemNIOSHRA6115000

  • Incompatibility:

    Strong oxidizers (e. g., peroxides, nitrates, perchlorates)NIOSHRA6115000

  • Personal Protection:

    Skin: No recommendation Eyes: Prevent eye contact Wash skin: Daily Remove: When wet (flammable) Change: No recommendation Provide: EyewashNIOSHRA6115000

  • Exposure Limits:

    NIOSH REL : TWA 200 ppm (1050 mg/m 3 ) OSHA PEL ?: noneNIOSHRA6115000

• Gas Chromatography

  • Retention Index (Kovats):

    916 (estimated with error: 39)NIST Spectramainlib_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 Spectranist 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 Spectranist 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 Spectranist ri

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

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. 76Log Kow (Exper. database match) = 5. 65Exper. 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 CBP (exp database): 150. 8 deg CVP (exp database): 4. 45E+00 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 0. 4058log Kow used: 5. 65 (expkow database)no-melting pt equation usedWater 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/LWat Sol (Exper. database match) = 220. 00Exper. Ref: RIDDICK, JA ET AL. (1986)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 4. 00E+000 atm-m3/moleGroup Method: 4. 77E+000 atm-m3/moleExper Database: 3. 40E+00 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 2. 063E+000 atm-m3/moleLog 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. 507Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 9033Biowin2 (Non-Linear Model) : 0. 9924Expert 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. 6773Biowin6 (MITI Non-Linear Model): 0. 8663Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 2234Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): LOG BioHC Half-Life (days) : 0. 8713BioHC Half-Life (days) : 7. 4345Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 593 Pa (4. 45 mm Hg)Log Koa (Koawin est ): 3. 507Kp (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-secHalf-Life = 1. 103 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 13. 236 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 94E-007 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 934. 6Log 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 hoursHalf-Life from Model Lake : 107. 6 hours (4. 482 days)Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99. 92 percentTotal biodegradation: 0. 17 percentTotal sludge adsorption: 56. 95 percentTotal 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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