Tetracene C18H12 structure

C18H12 structure
Molecular Formula C18H12
Average mass 228.288 Da
Density 1.2±0.1 g/cm3
Boiling Point 436.7±12.0 °C at 760 mmHg
Flash Point 209.1±13.7 °C
Molar Refractivity 79.8±0.3 cm3
Polarizability 31.6±0.5 10-24cm3
Surface Tension 53.5±3.0 dyne/cm
Molar Volume 191.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      orange powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2210 (estimated with error: 174) NIST Spectra mainlib_10855, replib_229536
    • Retention Index (Lee):

      405.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 92240; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      403.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 92240; Active phase: SE-30; Substrate: Chromosorb W; Data type: Lee RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 260 C; CAS no: 92240; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      405 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 300 C; CAS no: 92240; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      403.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 345 C; Start time: 1.5 min; CAS no: 92240; Active phase: PE-5; Phase thickness: 0.18 um; Data type: Lee RI; Authors: Jamoussi, B.; Kanzari, F.; Hassine, B.B.; Abderrabba, A., Using Bezier curves for the calculation of retention indices of polycyclic aromatic hydrocarbons in the so-called Lee’s scale in temperature-programmed gas chromatography with mass spectrometry detection, J. Chromatogr. Sci., 45, 2007, 22-27.) NIST Spectra nist ri
      403.15 (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: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 92240; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      402.86 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 92240; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 48(2), 2004, 169-180.) NIST Spectra nist ri
      407.3 (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: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 92240; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri
      401.28 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 92240; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri
      403.52 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 92240; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.20 um; Data type: Lee RI; Authors: Guillen, M.D.; Blanco, J.; Bermejo, J.; Blanco, C.G., Temperature programmed retention indices of some PAHs on Capillary columns coated with OV-1701 and SE-54, J. Hi. Res. Chromatogr., 12, 1989, 552-554.) NIST Spectra nist ri
      403.51 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 92240; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      403.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 92240; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      403.89 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 92240; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      408.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 92240; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 92240; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2436 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 20 0C/min -; 160 0C ^ 5 0C/min -; 210 0C ^ 10 0C/min -; 300 0C; CAS no: 92240; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Oda, J.; Yasuhara, A.; Matsunaga, K.; Saito, Y., Identification of polycyclic aromatic hydrocarbons of the particulate accumulated in the tunnel duct of freeway and generation of their oxygenated derivatives, Jpn. J. Toxicol. Environ. Health, 44(5), 1998, 334-351.) NIST Spectra nist ri
      2386 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; CAS no: 92240; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhideava, Capillary chromatography of polycyclic aromatic hydrocarbons on a home-produced capillary column with immobilized stationary liquid phase SE-30, Zh. Anal. Khim., 62(12), 1987, 2222-2226.) NIST Spectra nist ri
    • Retention Index (Linear):

      2395 (Program type: Complex; Column… (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =;20C/min =;160C =; 5C/min =;210C =; 10C/min =;300C; CAS no: 92240; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835.) NIST Spectra nist ri
      2425 (Program type: Complex; Column… (show more) class: Standard non-polar; Column type: Capillary; Description: 50C (2min) =;20C/min =;160C =; 5C/min =;210C =; 10C/min =;300C; CAS no: 92240; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Oda, J.; Ichikawa, S.; Mori, T., Analysis of polycyclic aromatic hydrocarbons in airborne particulates by capillary GC/MS method with programmed temperature relative retention index, Bunseki Kagaku, 45(9), 1996, 825-835., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 65 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 100 C; End T: 300 C; CAS no: 92240; Active phase: SE-52; Carrier gas: N2; Data type: Linear RI; Authors: Carugno, N.; Rossi, S., Evaluation of polynuclear hydrocarbons in cigarette smoke by glass capillary columns, J. Gas Chromatogr., , 1967, 103-106.) NIST Spectra nist ri
      2426 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 92240; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.7±0.8 kJ/mol
Flash Point: 209.1±13.7 °C
Index of Refraction: 1.771
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19408.29
ACD/KOC (pH 5.5): 40825.13
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19408.29
ACD/KOC (pH 7.4): 40825.13
Polar Surface Area: 0 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 191.8±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) = 5.52
 Log Kow (Exper. database match) = 5.76
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 399.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method)
 MP (exp database): 357 deg C
 VP (exp database): 2.49E-09 mm Hg at 25 deg C
 Subcooled liquid VP: 4.78E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.02907
 log Kow used: 5.76 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.00151 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.021758 mg/L
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.01E-006 atm-m3/mole
 Group Method: 1.77E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.416E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.76 (exp database)
 Log Kaw used: -3.689 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.449
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0184
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8953 (months )
 Biowin4 (Primary Survey Model) : 2.8161 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1316
 Biowin6 (MITI Non-Linear Model): 0.0677
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3091
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.5363
 BioHC Half-Life (days) : 343.7614

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000637 Pa (4.78E-006 mm Hg)
 Log Koa (Koawin est ): 9.449
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00471 
 Octanol/air (Koa) model: 0.00069 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.145 
 Mackay model : 0.274 
 Octanol/air (Koa) model: 0.0523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec
 Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.266E+005
 Log Koc: 5.355 

 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 = 3.735 (BCF = 5435)
 log Kow used: 5.76 (expkow database)

 Volatilization from Water:
 Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 501.3 hours (20.89 days)
 Half-Life from Model Lake : 5596 hours (233.2 days)

 Removal In Wastewater Treatment:
 Total removal: 90.80 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.04 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0535 5.13 1000 
 Water 3.78 1.44e+003 1000 
 Soil 44.5 2.88e+003 1000 
 Sediment 51.7 1.3e+004 0 
 Persistence Time: 3.59e+003 hr




 

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