2-Isopropylnaphthalene C13H14 structure – Flashcards

Flashcard maker : Lucas Davies

C13H14 structure
Molecular Formula C13H14
Average mass 170.250 Da
Density 1.0±0.1 g/cm3
Boiling Point 268.2±0.0 °C at 760 mmHg
Flash Point 109.7±8.9 °C
Molar Refractivity 58.3±0.3 cm3
Polarizability 23.1±0.5 10-24cm3
Surface Tension 36.3±3.0 dyne/cm
Molar Volume 173.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      14 °C Alfa Aesar
      14.5 °C Jean-Claude Bradley Open Melting Point Dataset 18344
      14 °C Jean-Claude Bradley Open Melting Point Dataset 2786
      14 °C Alfa Aesar A15153
    • Experimental Boiling Point:

      268 °C Alfa Aesar
      268 °C Alfa Aesar A15153
      124-126 °C / 12 mm (277.7988-280.5027 °C / 760 mmHg)
      LabNetwork LN00240439
    • Experimental Flash Point:

      122 °C Alfa Aesar
      122 °C Alfa Aesar
      122 °F (50 °C)
      Alfa Aesar A15153
      122 °C LabNetwork LN00240439
    • Experimental Gravity:

      0.975 g/mL Alfa Aesar A15153
    • Experimental Refraction Index:

      1.587 Alfa Aesar A15153
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-34512]
    • Safety:

      20/21/22 Novochemy
      [NC-34512]
      20/21/36/37/39 Novochemy
      [NC-34512]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15153
      GHS07; GHS09 Novochemy
      [NC-34512]
      H332; H403 Novochemy
      [NC-34512]
      P309+P311; P211; P242 Novochemy
      [NC-34512]
      R52/53 Novochemy
      [NC-34512]
      Warning Novochemy
      [NC-34512]
  • Gas Chromatography
    • Retention Index (Kovats):

      1479 (estimated with error: 55) NIST Spectra mainlib_114721, replib_150935, replib_234633
      1442 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 2027170; Active phase: OV-1; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Bartik, T.; Janosi, A.; Simon, A., Qualitative and quantitative analysis of propylnaphthalenes by gas chromatography on silicone stationary phases, J. Chromatogr., 197, 1980, 92-96.) NIST Spectra nist ri
      1435 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 2027170; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L.; Ritter, E., Molekulstruktur und Retentionsverhalten. XII. Zur Retention von Alkylnaphthalinen Bei der Gasverteilungs- und Gas-Adsorptions-Chromatographie, J. Chromatogr., 174, 1979, 315-323.) NIST Spectra nist ri
      1413 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 2027170; Active phase: Apiezon L; Data type: Kovats RI; Authors: Klemm, L.H.; Shabtai, J.; Bodily, K.C., Gas chromatography of some C13-C16 alkylnaphthalenes on Bentone 34, silicone fluid DC 550 and Apiezon L phases, J. Chromatogr., 206, 1981, 372-375.) NIST Spectra nist ri
    • Retention Index (Lee):

      248.7 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 2027170; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1423.1 (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: 2027170; 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 unleaded gasoline, 2003.) NIST Spectra nist ri
      1426.1 (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: 2027170; 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 unleaded gasoline, 2003.) NIST Spectra nist ri
      1431.4 (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: 2027170; 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 unleaded gasoline, 2003.) NIST Spectra nist ri
      1435.3 (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: 2027170; 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 unleaded gasoline, 2003.) NIST Spectra nist ri
      1446 (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: 2027170; 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 unleaded gasoline, 2003.) NIST Spectra nist ri
      1480.6 (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: 2027170; 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
      1422 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2027170; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1443.9 (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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1453.6 (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: 40 C; End T: 310 C; Start time: 5 min; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; Start time: 5 min; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1454 (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: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1459.1 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 109.7±8.9 °C
Index of Refraction: 1.586
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2425.97
ACD/KOC (pH 5.5): 9215.03
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2425.97
ACD/KOC (pH 7.4): 9215.03
Polar Surface Area: 0 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 173.6±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) = 4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 273.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 32.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0102 (Mean VP of Antoine & Grain methods)
 MP (exp database): 14.5 deg C
 BP (exp database): 268.2 deg C
 VP (exp database): 5.18E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.885
 log Kow used: 4.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-003 atm-m3/mole
 Group Method: 8.48E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.319E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.63 (KowWin est)
 Log Kaw used: -1.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.010
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7212
 Biowin2 (Non-Linear Model) : 0.7628
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7481 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2542
 Biowin6 (MITI Non-Linear Model): 0.2232
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0724
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1144
 BioHC Half-Life (days) : 13.0148

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.691 Pa (0.00518 mm Hg)
 Log Koa (Koawin est ): 6.010
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.34E-006 
 Octanol/air (Koa) model: 2.51E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000157 
 Mackay model : 0.000347 
 Octanol/air (Koa) model: 2.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 53.5198 E-12 cm3/molecule-sec
 Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.398 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9074
 Log Koc: 3.958 

 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 = 2.861 (BCF = 726.5)
 log Kow used: 4.63 (estimated)

 Volatilization from Water:
 Henry LC: 0.000848 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.232 hours
 Half-Life from Model Lake : 133.8 hours (5.574 days)

 Removal In Wastewater Treatment:
 Total removal: 68.59 percent
 Total biodegradation: 0.50 percent
 Total sludge adsorption: 58.09 percent
 Total to Air: 9.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.32 4.8 1000 
 Water 8.64 900 1000 
 Soil 82.3 1.8e+003 1000 
 Sediment 8.71 8.1e+003 0 
 Persistence Time: 1.03e+003 hr




 

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