2,2-dimethyl-3-ethylpentane C9H20 structure – Flashcards

Flashcard maker : Lesly Ford

Molecular Formula C9H20
Average mass 128.255 Da
Density 0.7±0.1 g/cm3
Boiling Point 133.9±7.0 °C at 760 mmHg
Flash Point 25.5±11.7 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 21.6±3.0 dyne/cm
Molar Volume 177.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -99 °C Jean-Claude Bradley Open Melting Point Dataset 13632
      -99.3 °C Jean-Claude Bradley Open Melting Point Dataset 17567
  • Gas Chromatography
    • Retention Index (Kovats):

      767 (estimated with error: 39) NIST Spectra mainlib_118868, replib_2640, replib_227582
      824 (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: 16747323; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 16747323; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 16747323; 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
      817 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 25 C; CAS no: 16747323; Active phase: Squalane; Data type: Kovats RI; Authors: Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 662, 1994, 269-280.) NIST Spectra nist ri
      822.1 (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: 16747323; 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
      825.6 (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: 16747323; 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
      827 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 16747323; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 60 C; CAS no: 16747323; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 24(2), 1971, 88-94.) NIST Spectra nist ri
      827.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 16747323; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 13(3), 1979, 82-87, In original 90-96.) NIST Spectra nist ri
      824.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 16747323; 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
      822 (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: 16747323; 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 diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 16747323; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      826 (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: 16747323; 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 diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 16747323; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      818 (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: 16747323; 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):

      822 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747323; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      824 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747323; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747323; 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
      821 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 16747323; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      820 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 16747323; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 133.9±7.0 °C at 760 mmHg
Vapour Pressure: 10.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.6±0.8 kJ/mol
Flash Point: 25.5±11.7 °C
Index of Refraction: 1.407
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1255.65
ACD/KOC (pH 5.5): 5751.33
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1255.65
ACD/KOC (pH 7.4): 5751.33
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 21.6±3.0 dyne/cm
Molar Volume: 177.5±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) = 4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): -99.3 deg C
 BP (exp database): 133.8 deg C
 VP (exp database): 1.13E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.349
 log Kow used: 4.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1742 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]: 5.241E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.58 (KowWin est)
 Log Kaw used: 2.214 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.366
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5026
 Biowin2 (Non-Linear Model) : 0.3692
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7036 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5092 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4484
 Biowin6 (MITI Non-Linear Model): 0.5196
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0099
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1037
 BioHC Half-Life (days) : 12.6957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.51E+003 Pa (11.3 mm Hg)
 Log Koa (Koawin est ): 2.366
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.99E-009 
 Octanol/air (Koa) model: 5.7E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.19E-008 
 Mackay model : 1.59E-007 
 Octanol/air (Koa) model: 4.56E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7441 E-12 cm3/molecule-sec
 Half-Life = 1.586 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.032 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.16E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 576.4
 Log Koc: 2.761 

 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 = 2.824 (BCF = 666.9)
 log Kow used: 4.58 (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: 0.11 percent
 Total sludge adsorption: 36.09 percent
 Total to Air: 63.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 16.3 38.1 1000 
 Water 41.7 900 1000 
 Soil 4.45 1.8e+003 1000 
 Sediment 37.5 8.1e+003 0 
 Persistence Time: 186 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New