Nonylbenzene C15H24 structure

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C15H24 structure
Molecular Formula C15H24
Average mass 204.351 Da
Density 0.9±0.1 g/cm3
Boiling Point 282.4±3.0 °C at 760 mmHg
Flash Point 117.0±4.9 °C
Molar Refractivity 68.2±0.3 cm3
Polarizability 27.0±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 237.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -24 °C Jean-Claude Bradley Open Melting Point Dataset 14501, 18664
    • Experimental Boiling Point:

      281-283 °C Alfa Aesar
      282 °C Oxford University Chemical Safety Data (No longer updated) More details
      281-283 °C Alfa Aesar A12957
      277-280 °C LabNetwork LN01325553
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Oxford University Chemical Safety Data (No longer updated) More details
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A12957
    • Experimental Gravity:

      0.858 g/mL Alfa Aesar A12957
    • Experimental Refraction Index:

      1.483 Alfa Aesar A12957
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12957
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1589 (estimated with error: 55) NIST Spectra mainlib_228245, replib_113903, replib_156121
      1555 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 1081772; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      1527 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 95.4 C; CAS no: 1081772; Active phase: Squalane; Data type: Kovats RI; Authors: Sojak, L.; Janak, J.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. II. Correlations between the structures and methylene group increments and differences in retention indices of isomers, J. Chromatogr., 135, 1977, 71-84.) NIST Spectra nist ri
    • Retention Index (Lee):

      265.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 1081772; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      265.511 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 1081772; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Tong, H.Y.; Shore, D.L.; Karasek, F.W.; Helland, P.; Jellum, E., Identification of organic compounds obtained from incineration of municipal waste by high-performance liquid chromatographic fractionation and gas chromatography-mass spectrometry, J. Chromatogr., 285, 1984, 423-441.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1542.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min)=>20C/min =>80C =>3C/min => 145C=> 45C/min =>225C (3min); CAS no: 1081772; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Helmig, D.; Revermann, T.; Pollmann, J.; Kaltschmidt, O.; Hernandez, A.J.; Bocquet, F.; David, D., Calibration system and analytical considerations for quantitative sesquiterpene measurements in air, J. Chromatogr. A, 1002, 2003, 193-211.) NIST Spectra nist ri
      1527 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 1081772; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Bonchev, D.; Mekenjan, Ov.; Protic, G.; Trinajstic, N., Application of Topological Indices to Gas Chromatographic Data: Calculation of the Retention Indices of Isomeric Alkylbenzenes, J. Chromatogr., 176, 1979, 149-156.) NIST Spectra nist ri
      1568.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 120 0C ^ 3 0C/min -> 200 0C ^ 30 0C/min -> 300 0C; CAS no: 1081772; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Takada, H.; Ishiwatari, R., Quantification of long-chain alkylbenzenes in environmental samples by silica gel column chromatography and high-resolution gas chromatography, J. Chromatogr., 346, 1985, 281-290.) NIST Spectra nist ri
    • Retention Index (Linear):

      1542.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) => 20C/min => 100C => 2C/min => 160C => 40C/min => 250C (5min); CAS no: 1081772; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Helmig, D.; Bocquet, F.; Pollmann, J.; Revermann, T., Analytical techniques for sesquiterpene emission rate studies in vegetation enclosure experiments, Atmos. Environ., 38, 2004, 557-572.) NIST Spectra nist ri
      1554.1 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(1min) => 25C/min => 120C => 2C/min => 190C => 25C/min => 250C (5min); CAS no: 1081772; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Bocquet, F.; Pollmann, J.; Revermann, T., Analytical techniques for sesquiterpene emission rate studies in vegetation enclosure experiments, Atmos. Environ., 38, 2004, 557-572.) NIST Spectra nist ri
      1554 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 1081772; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1559.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 1081772; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1560 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 1081772; Active phase: DB-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri
      1552.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 1081772; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1556.98 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 1081772; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1560.39 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 1081772; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1555 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 1081772; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri
      1586 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 1081772; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1570.95 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 1081772; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1576.27 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 1081772; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1579.75 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 1081772; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1847 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 1081772; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1854 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 1081772; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1821 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 4 min; CAS no: 1081772; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 282.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.0±0.8 kJ/mol
Flash Point: 117.0±4.9 °C
Index of Refraction: 1.486
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 105941.10
ACD/KOC (pH 5.5): 137568.73
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 105941.10
ACD/KOC (pH 7.4): 137568.73
Polar Surface Area: 0 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 237.8±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) = 6.47
 Log Kow (Exper. database match) = 7.11
 Exper. Ref: Sherblom,PM & Eganhouse,RP (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00546 (Modified Grain method)
 MP (exp database): -24 deg C
 BP (exp database): 280.5 deg C
 VP (exp database): 5.71E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.03521
 log Kow used: 7.11 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.052834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.74E-002 atm-m3/mole
 Group Method: 9.96E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.170E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.11 (exp database)
 Log Kaw used: 0.370 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.740
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9414
 Biowin2 (Non-Linear Model) : 0.9870
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9931 (weeks )
 Biowin4 (Primary Survey Model) : 3.7583 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4359
 Biowin6 (MITI Non-Linear Model): 0.5320
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2400
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1611
 BioHC Half-Life (days) : 14.4899

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.761 Pa (0.00571 mm Hg)
 Log Koa (Koawin est ): 6.740
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.94E-006 
 Octanol/air (Koa) model: 1.35E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000142 
 Mackay model : 0.000315 
 Octanol/air (Koa) model: 0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.7883 E-12 cm3/molecule-sec
 Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.130 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000229 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.759E+004
 Log Koc: 4.575 

 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 = 3.159 (BCF = 1443)
 log Kow used: 7.11 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0996 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.467 hours
 Half-Life from Model Lake : 135.9 hours (5.661 days)

 Removal In Wastewater Treatment:
 Total removal: 94.65 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 88.93 percent
 Total to Air: 5.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.56 16.3 1000 
 Water 4.05 360 1000 
 Soil 29.4 720 1000 
 Sediment 66 3.24e+003 0 
 Persistence Time: 1.18e+003 hr




 

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