2,3,6-Trimethylphenol C9H12O structure – Flashcards

Flashcard maker : Jacob Patel

C9H12O structure
Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 223.0±9.0 °C at 760 mmHg
Flash Point 100.0±8.4 °C
Molar Refractivity 42.6±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 36.2±3.0 dyne/cm
Molar Volume 136.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      62 °C TCI T0877
      58 °C Jean-Claude Bradley Open Melting Point Dataset 18204
      59-62 °C Alfa Aesar H60489
      59-62 °C LabNetwork LN00011000
      63.5-64 °C FooDB FDB000850
    • Experimental Boiling Point:

      228 °C Food and Agriculture Organization of the United Nations 2,3,6-Trimethylphenol
      215 °C Alfa Aesar H60489
      215 °C LabNetwork LN00011000
    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar H60489
      100 °C LabNetwork LN00011000
    • Experimental Gravity:

      0.94 g/mL Alfa Aesar H60489
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      62 °C TCI
      62 °C TCI T0877
  • Miscellaneous
    • Appearance:

      White crystalline solid Food and Agriculture Organization of the United Nations 2,3,6-Trimethylphenol
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar H60489
      34 Alfa Aesar H60489
      8 Alfa Aesar H60489
      Danger Alfa Aesar H60489
      Danger Biosynth W-107343
      GHS05; GHS07 Biosynth W-107343
      H314 Alfa Aesar H60489
      H315; H318; H335 Biosynth W-107343
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H60489
      P261; P280; P305+P351+P338 Biosynth W-107343
  • Gas Chromatography
    • Retention Index (Kovats):

      1241 (estimated with error: 70) NIST Spectra mainlib_70281, replib_232024, replib_162377
    • Retention Index (Normal Alkane):

      1198 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 2416946; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1203 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 2416946; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      1201 (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: 2416946; 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
      1209.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 2416946; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri
      1231.1 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 2416946; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      2031 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 2416946; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
      2039 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 2416946; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri
    • Retention Index (Linear):

      1239.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 2416946; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1241.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 2416946; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1245.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 2416946; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) 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: 223.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 100.0±8.4 °C
Index of Refraction: 1.536
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.84
ACD/KOC (pH 5.5): 742.02
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.81
ACD/KOC (pH 7.4): 741.70
Polar Surface Area: 20 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 136.7±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) = 3.15
 Log Kow (Exper. database match) = 2.67
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0207 (Modified Grain method)
 MP (exp database): 58 deg C
 BP (exp database): 226 deg C
 VP (exp database): 3.47E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0736 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): 1732
 log Kow used: 2.67 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1580 mg/L (25 deg C)
 Exper. Ref: WASIK,SP ET AL (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1761.3 mg/L
 Wat Sol (Exper. database match) = 1580.00
 Exper. Ref: WASIK,SP ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.53E-007 atm-m3/mole
 Group Method: 8.10E-007 atm-m3/mole
 Exper Database: 3.94E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.142E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (exp database)
 Log Kaw used: -3.793 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.463
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9625
 Biowin2 (Non-Linear Model) : 0.9762
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5120
 Biowin6 (MITI Non-Linear Model): 0.5607
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3894
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.81 Pa (0.0736 mm Hg)
 Log Koa (Koawin est ): 6.463
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.06E-007 
 Octanol/air (Koa) model: 7.13E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.1E-005 
 Mackay model : 2.45E-005 
 Octanol/air (Koa) model: 5.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 131.2914 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.978 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1211
 Log Koc: 3.083 

 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 = 1.356 (BCF = 22.69)
 log Kow used: 2.67 (expkow database)

 Volatilization from Water:
 Henry LC: 3.94E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 174.6 hours (7.276 days)
 Half-Life from Model Lake : 2003 hours (83.45 days)

 Removal In Wastewater Treatment:
 Total removal: 3.90 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.57 percent
 Total to Air: 0.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.101 1.96 1000 
 Water 21.6 900 1000 
 Soil 78.1 1.8e+003 1000 
 Sediment 0.244 8.1e+003 0 
 Persistence Time: 952 hr




 

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