ChemSpider 2D Image | 3-Methyltetradecane | C15H32

3-Methyltetradecane

  • Molecular FormulaC15H32
  • Average mass212.415 Da
  • Monoisotopic mass212.250397 Da
  • ChemSpider ID78235

More details:






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

3-Methyltetradecan [German] [ACD/IUPAC Name]
3-Methyltetradecane [ACD/IUPAC Name]
3-Méthyltétradécane [French] [ACD/IUPAC Name]
Tetradecane, 3-methyl- [ACD/Index Name]
18435-22-8 [RN]
18881-17-9 [RN]
3-Methyl-Tetradecane

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1448 (estimated with error: 39) NIST Spectra mainlib_153948, replib_68894
      1469 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 18435228; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 18435228; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349.) NIST Spectra nist ri
      1462 (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: 60 C; End T: 220 C; Start time: 4 min; CAS no: 18435228; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Morteza-Semnani, K.; Azadbakht, M.; Goodarzi, A., The essential oils composition of Phlomis herba-venti L. leaves and flowers of Iranian origin, Flavour Fragr. J., 19, 2004, 29-31.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1472.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 18435228; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic - mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      1470 (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: 50 C; End T: 280 C; CAS no: 18435228; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 32, 2009, 660-670., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18435228; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18435228; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
      1461 (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: 4 K/min; Start T: 40 C; End T: 300 C; End time: 5 min; CAS no: 18435228; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Utsunomia, H.; Kawata, J.; Chanoki, W.; Shirakawa, N.; Miyazawa, M., Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc., J. Oleo Sci., 54(11), 2005, 609-612.) NIST Spectra nist ri
    • Retention Index (Linear):

      1472 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 18435228; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 18435228; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      1471.07 (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: 18435228; 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
      1471.39 (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: 18435228; 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., 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: 18435228; 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
      1471.79 (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: 18435228; 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
      1471.08 (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: 18435228; 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
      1471.21 (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: 18435228; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 265.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.3±0.8 kJ/mol
Flash Point: 89.5±11.4 °C
Index of Refraction: 1.430
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 631815.13
ACD/KOC (pH 5.5): 493893.25
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 631815.13
ACD/KOC (pH 7.4): 493893.25
Polar Surface Area: 0 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 276.5±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0436  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003311
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E+001  atm-m3/mole
   Group Method:   4.55E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.681E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7548
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0281  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5743
   Biowin6 (MITI Non-Linear Model):   0.7458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3997
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2205
     BioHC Half-Life (days)     :  16.6156

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.69 Pa (0.0427 mm Hg)
  Log Koa (Koawin est  ): 4.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-007 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-005 
       Mackay model           :  4.22E-005 
       Octanol/air (Koa) model:  9.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4519 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.231E+004
      Log Koc:  4.509 

 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 = 2.441 (BCF = 276)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  21.9 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.487  hours
    Half-Life from Model Lake :      138.4  hours   (5.768 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    63.03  percent
    Total to Air:               36.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.573           13.9         1000       
   Water     4.03            360          1000       
   Soil      24.5            720          1000       
   Sediment  70.9            3.24e+003    0          
     Persistence Time: 1.16e+003 hr




                    

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