2-Propylphenol C9H12O structure – Flashcards

Flashcard maker : Jaxon Wilson

C9H12O structure
Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 220.0±0.0 °C at 760 mmHg
Flash Point 93.3±0.0 °C
Molar Refractivity 42.3±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 137.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      7 °C Jean-Claude Bradley Open Melting Point Dataset 18968
      7 °C FooDB FDB010568
    • Experimental Boiling Point:

      214 °C Alfa Aesar
      224 °C Food and Agriculture Organization of the United Nations 2-Propylphenol
      214 °C Alfa Aesar A11088
      220-220.5 °C FooDB FDB010568
    • Experimental Flash Point:

      93 °C Alfa Aesar
      93 °C Alfa Aesar
      93 °F (33.8889 °C)
      Alfa Aesar A11088
      93 °C LabNetwork LN00183083
    • Experimental Gravity:

      0.989 g/mL Alfa Aesar A11088
    • Experimental Refraction Index:

      1.528 Alfa Aesar A11088
      1.524-1.528 Food and Agriculture Organization of the United Nations 2-Propylphenol
  • Miscellaneous
    • Appearance:

      Colourless oily liquid, phenolic odour Food and Agriculture Organization of the United Nations 2-Propylphenol
    • Safety:

      22-34 Alfa Aesar A11088
      26-36/37/39-45 Alfa Aesar A11088
      8 Alfa Aesar A11088
      Corrosive/Harmful SynQuest 2701-1-29
      Danger Alfa Aesar A11088
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A11088
      H314-H302 Alfa Aesar A11088
      IRRITANT Matrix Scientific 084857
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11088
  • Gas Chromatography
    • Retention Index (Kovats):

      1213 (estimated with error: 70) NIST Spectra mainlib_229732, replib_3348, replib_72166, replib_333485, replib_365790
      1197 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 644359; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Berezkin, V.G.; Popova, T.P.; Shiryayeva, V.Ye.; Nomura, N., Gas-chromatographic separation of monoalkylphenols on polar and non-polar phases by means of capillary chromatography, Pet. Chem. USSR (Engl. Transl.), 37(2), 1997, 161-167, In original 165-171.) NIST Spectra nist ri
      1198 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 644359; Active phase: PS-255; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 446, 1988, 71-77.) NIST Spectra nist ri
    • Retention Index (Lee):

      209.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 644359; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      204.9 (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: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 644359; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      207.37 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 644359; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1195 (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: 644359; 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
      1253.8 (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: 644359; 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
      1222.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 644359; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      2116 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C ^ 7 0C/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 644359; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
      2125 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 644359; Active phase: SOLGel-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 24, 2008, 1-6.) NIST Spectra nist ri
    • Retention Index (Linear):

      1229.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 644359; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1221.3 (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: 644359; 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
      1222.2 (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: 644359; 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
      1223.9 (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=;4C/min =;; CAS no: 644359; 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
      1224 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 644359; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) 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: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.529
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.51
ACD/KOC (pH 5.5): 977.01
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.43
ACD/KOC (pH 7.4): 976.22
Polar Surface Area: 20 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 137.2±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) = 3.04
 Log Kow (Exper. database match) = 2.93
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0628 (Mean VP of Antoine & Grain methods)
 MP (exp database): 7 deg C
 BP (exp database): 220 deg C
 VP (exp database): 9.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1039
 log Kow used: 2.93 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1669.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-006 atm-m3/mole
 Group Method: 1.54E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (exp database)
 Log Kaw used: -4.351 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.281
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8532
 Biowin2 (Non-Linear Model) : 0.9283
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8797 (weeks )
 Biowin4 (Primary Survey Model) : 3.6224 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3982
 Biowin6 (MITI Non-Linear Model): 0.4718
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3597
 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): 12 Pa (0.09 mm Hg)
 Log Koa (Koawin est ): 7.281
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-007 
 Octanol/air (Koa) model: 4.69E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.03E-006 
 Mackay model : 2E-005 
 Octanol/air (Koa) model: 0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 43.2081 E-12 cm3/molecule-sec
 Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.971 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1579
 Log Koc: 3.198 

 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 = 1.556 (BCF = 35.98)
 log Kow used: 2.93 (expkow database)

 Volatilization from Water:
 Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 444.9 hours (18.54 days)
 Half-Life from Model Lake : 4951 hours (206.3 days)

 Removal In Wastewater Treatment:
 Total removal: 5.22 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.02 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.569 5.94 1000 
 Water 25.5 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.374 3.24e+003 0 
 Persistence Time: 460 hr




 

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