ChemSpider 2D Image | Nonane | C9H20

Nonane

  • Molecular FormulaC9H20
  • Average mass128.255 Da
  • Monoisotopic mass128.156494 Da
  • ChemSpider ID7849

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

111-84-2 [RN]
butylpentane
CH3-[CH2]7-CH3 [Formula]
ETHYLHEPTANE
n-Nonane
Nonan [German] [ACD/IUPAC Name]
Nonane [ACD/Index Name] [ACD/IUPAC Name]
Nonane [French] [ACD/Index Name] [ACD/IUPAC Name]
[111-84-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

296821_ALDRICH [DBID]
442694_SUPELCO [DBID]
74250_FLUKA [DBID]
74260_FLUKA [DBID]
CCRIS 6081 [DBID]
CHEBI:32892 [DBID]
D10 [DBID]
HSDB 107 [DBID]
N29406_ALDRICH [DBID]
NCGC00091787-01 [DBID]
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  • 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      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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