3-Ethyl-2-methylhexane C9H20 structure

C9H20 structure
Molecular Formula C9H20
Average mass 128.255 Da
Density 0.7±0.1 g/cm3
Boiling Point 138.4±7.0 °C at 760 mmHg
Flash Point 57.3±7.9 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 22.0±3.0 dyne/cm
Molar Volume 177.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      788 (estimated with error: 39) NIST Spectra mainlib_2658, replib_61368
      844 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structure moleculaire et retention en chromatographie en phase gazeuse. Influence de la temperature sur l’indice de retention d’alcanes isomeres, J. Chromatogr., 30, 1967, 357-377., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 16789461; Active phase: Squalane; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 849, 1999, 495-506.) NIST Spectra nist ri
      843.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      845 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 60 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75.) NIST Spectra nist ri
      844.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 16789461; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri
      845.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont’eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53.) NIST Spectra nist ri
      842 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 30 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structure moleculaire et retention en chromatographie en phase gazeuse. Influence de la temperature sur l’indice de retention d’alcanes isomeres, J. Chromatogr., 30, 1967, 357-377.) NIST Spectra nist ri
      846 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 16789461; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structure moleculaire et retention en chromatographie en phase gazeuse. Influence de la temperature sur l’indice de retention d’alcanes isomeres, J. Chromatogr., 30, 1967, 357-377.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      845 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16789461; Active phase: OV-101; Data type: Normal alkane RI; Authors: Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 27, 2003, 339-353.) NIST Spectra nist ri
      844 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16789461; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      847 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16789461; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Yin, C.; Guo, W.; Lin, T.; Liu, S.; Fu, R.; Pan, Z.; Wang, L., Application of wavelet neural network to the prediction of gas chromatographic retention indices of alkanes, J. Chinese Chem. Soc., 48, 2001, 739-749.) NIST Spectra nist ri
      846 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 16789461; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      849 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 16789461; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
    • Retention Index (Linear):

      847 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 130 C; CAS no: 16789461; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 24, 2001, 213-220., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16789461; Active phase: OV-101; Data type: Linear RI; Authors: Wu, J.; Lu, W., Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline, Anal. Chem., 12(7), 1984, 572-578.) 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: 138.4±7.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.0±0.8 kJ/mol
Flash Point: 57.3±7.9 °C
Index of Refraction: 1.406
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1193.06
ACD/KOC (pH 5.5): 5544.65
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1193.06
ACD/KOC (pH 7.4): 5544.65
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 177.9±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) = 4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 115.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.69 (Mean VP of Antoine & Grain methods)
 BP (exp database): 138 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.11
 log Kow used: 4.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.79953 mg/L

 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: 6.89E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.716E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.61 (KowWin est)
 Log Kaw used: 2.214 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.396
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6865
 Biowin2 (Non-Linear Model) : 0.7663
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9157 (weeks )
 Biowin4 (Primary Survey Model) : 3.6627 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3791
 Biowin6 (MITI Non-Linear Model): 0.4974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2641
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8834
 BioHC Half-Life (days) : 7.6456

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.07E+003 Pa (8.03 mm Hg)
 Log Koa (Koawin est ): 2.396
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.8E-009 
 Octanol/air (Koa) model: 6.11E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.01E-007 
 Mackay model : 2.24E-007 
 Octanol/air (Koa) model: 4.89E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.3761 E-12 cm3/molecule-sec
 Half-Life = 1.031 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.370 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 735.7
 Log Koc: 2.867 

 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 = 2.853 (BCF = 712.9)
 log Kow used: 4.61 (estimated)

 Volatilization from Water:
 Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method)
 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: 99.95 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 37.07 percent
 Total to Air: 62.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 17.6 24.7 1000 
 Water 50.5 360 1000 
 Soil 7.19 720 1000 
 Sediment 24.7 3.24e+003 0 
 Persistence Time: 120 hr




 

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