ChemSpider 2D Image | 2,3,3,4-tetramethylpentane | C9H20

2,3,3,4-tetramethylpentane

  • Molecular FormulaC9H20
  • Average mass128.255 Da
  • Monoisotopic mass128.156494 Da
  • ChemSpider ID26070

More details:






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

2,3,3,4-Tetramethylpentan [German] [ACD/IUPAC Name]
2,3,3,4-tetramethylpentane [ACD/IUPAC Name]
2,3,3,4-Tétraméthylpentane [French] [ACD/IUPAC Name]
Pentane, 2,3,3,4-tetramethyl- [ACD/Index Name]
16747-38-9 [RN]
MFCD00060917
Pentane,2,3,3,4-tetramethyl-

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

NSC77449 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      703 (estimated with error: 39) NIST Spectra mainlib_2633, replib_227593
      854.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 16747389; Active phase: DB-1; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      854.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 16747389; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      861 (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: 16747389; 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: 16747389; 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: 16747389; 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
      852 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 25 C; CAS no: 16747389; 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
      857.9 (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: 16747389; 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
      864.2 (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: 70 C; CAS no: 16747389; 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
      861.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 16747389; 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
      860.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 95 C; CAS no: 16747389; Active phase: Vacuum Grease Oil (VM-4); Carrier gas: N2; Data type: Kovats RI; Authors: Sultanov, N.T.; Arustamova, L.G., Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices, J. Chromatogr., 115, 1975, 553-558.) NIST Spectra nist ri
      858 (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: 16747389; 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
      863 (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: 16747389; 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
      858.9 (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: 16747389; Active phase: Squalane; Data type: Kovats RI; Authors: Dimov, N.; Schopov, D., Empirische korrektion der physikalisch-chemischen retentionsindexe von kohlenwasserstoffen auf squalan, J. Chromatogr., 63, 1971, 223-228.) NIST Spectra nist ri
      870 (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: 16747389; 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
      854 (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: 16747389; 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
      859 (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: 16747389; 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
      865 (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: 16747389; 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):

      858 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747389; 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
      853.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 16747389; Active phase: SE-30; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
      861 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 16747389; 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: 16747389; 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
      857.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 16747389; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
    • Retention Index (Linear):

      851 (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: 16747389; 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: 141.3±7.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.3±0.8 kJ/mol
Flash Point: 29.5±11.7 °C
Index of Refraction: 1.405
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1207.61
ACD/KOC (pH 5.5): 5592.98
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1207.61
ACD/KOC (pH 7.4): 5592.98
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 20.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -102.1 deg C
    BP  (exp database):  141.5 deg C
    VP  (exp database):  8.83E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.869
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9679 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:   8.29E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.254E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  2.214  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.286
      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)    :   0.2993
   Biowin6 (MITI Non-Linear Model):   0.2971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3073
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1650
     BioHC Half-Life (days)     :  14.6204

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.18E+003 Pa (8.83 mm Hg)
  Log Koa (Koawin est  ): 2.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-009 
       Octanol/air (Koa) model:  4.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.2E-008 
       Mackay model           :  2.04E-007 
       Octanol/air (Koa) model:  3.79E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7761 E-12 cm3/molecule-sec
      Half-Life =     1.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490
      Log Koc:  2.690 

 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 = 2.767 (BCF = 585.4)
       log Kow used: 4.50 (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:    33.41  percent
    Total to Air:               66.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.9            44.4         1000       
   Water     44              900          1000       
   Soil      3.97            1.8e+003     1000       
   Sediment  33              8.1e+003     0          
     Persistence Time: 176 hr




                    

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