1,4-Di-tert-butylbenzene C14H22 structure

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C14H22 structure
Molecular Formula C14H22
Average mass 190.324 Da
Density 0.9±0.1 g/cm3
Boiling Point 236.0±0.0 °C at 760 mmHg
Flash Point 96.9±7.1 °C
Molar Refractivity 63.0±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 26.0±3.0 dyne/cm
Molar Volume 222.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      78 °C TCI D2111
      75-79 °C Alfa Aesar
      77 °C Jean-Claude Bradley Open Melting Point Dataset 461
      74 °C Jean-Claude Bradley Open Melting Point Dataset 14399
      79.5 °C Jean-Claude Bradley Open Melting Point Dataset 18705
      75-79 °C Alfa Aesar A17146
    • Experimental Boiling Point:

      236 °C Alfa Aesar
      236 °C Alfa Aesar A17146
    • Experimental Gravity:

      0.985 g/mL Alfa Aesar A17146
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      76-78 °C J&K Scientific 503864
      78 °C TCI
      78 °C TCI D2111
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-20094]
    • Safety:

      20/21/22 Novochemy
      [NC-20094]
      20/21/36/37/39 Novochemy
      [NC-20094]
      24/25 Alfa Aesar A17146
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17146
      GHS07; GHS09 Novochemy
      [NC-20094]
      H304; H403 Novochemy
      [NC-20094]
      IRRITANT Matrix Scientific 098292
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-20094]
      R22 Novochemy
      [NC-20094]
      Warning Novochemy
      [NC-20094]
  • Gas Chromatography
    • Retention Index (Kovats):

      1334 (estimated with error: 55) NIST Spectra mainlib_114167, replib_239211
      1298 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 1012722; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1314 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 1012722; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1281 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 1012722; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L., Molekulstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten hoherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 9(11), 1976, 540-547.) NIST Spectra nist ri
      1319 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 1012722; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1495.1 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 1012722; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L., Molekulstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten hoherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 9(11), 1976, 540-547.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1264 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; CAS no: 1012722; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Poligne, I.; Collignan, A.; Trystram, G., Characterization of traditional processing of pork meat into boucane, Meat Sci., 59, 2001, 377-389.) NIST Spectra nist ri
      1488 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 1012722; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 342, 1997, 113-122., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 1012722; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR & QSAR Environ. Res., 11, 2001, 419-452.) NIST Spectra nist ri
      1504 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 1012722; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1515 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1012722; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1516 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1012722; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1528 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 1012722; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1540 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 1012722; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1552 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 1012722; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.4±0.8 kJ/mol
Flash Point: 96.9±7.1 °C
Index of Refraction: 1.478
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7400.41
ACD/KOC (pH 5.5): 20474.06
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7400.41
ACD/KOC (pH 7.4): 20474.06
Polar Surface Area: 0 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 222.8±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) = 5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0149 (Modified Grain method)
 MP (exp database): 79.5 deg C
 BP (exp database): 238 deg C
 Subcooled liquid VP: 0.0491 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.5327
 log Kow used: 5.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.59E-002 atm-m3/mole
 Group Method: 2.56E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.005E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.81 (KowWin est)
 Log Kaw used: 0.167 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.643
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2891
 Biowin2 (Non-Linear Model) : 0.0415
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3543 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2663 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3165
 Biowin6 (MITI Non-Linear Model): 0.1717
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6915
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3415
 BioHC Half-Life (days) : 21.9547

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.55 Pa (0.0491 mm Hg)
 Log Koa (Koawin est ): 5.643
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.58E-007 
 Octanol/air (Koa) model: 1.08E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.66E-005 
 Mackay model : 3.67E-005 
 Octanol/air (Koa) model: 8.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1572 E-12 cm3/molecule-sec
 Half-Life = 1.737 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.846 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8426
 Log Koc: 3.926 

 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 = 3.775 (BCF = 5960)
 log Kow used: 5.81 (estimated)

 Volatilization from Water:
 Henry LC: 0.0256 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.439 hours
 Half-Life from Model Lake : 131.4 hours (5.474 days)

 Removal In Wastewater Treatment:
 Total removal: 94.75 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 77.04 percent
 Total to Air: 17.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.03 41.7 1000 
 Water 4.18 900 1000 
 Soil 48.6 1.8e+003 1000 
 Sediment 46.2 8.1e+003 0 
 Persistence Time: 1.71e+003 hr




 

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