ChemSpider 2D Image | 4-Propylphenol | C9H12O

4-Propylphenol

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID12060

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(4-Hydroxyphenyl)-1-propane
4-n-propylphenol
4-Propylbenzolol
4-Propylphenol [ACD/IUPAC Name]
4-Propylphenol [German] [ACD/IUPAC Name]
4-Propylphénol [French] [ACD/IUPAC Name]
645-56-7 [RN]
Phenol, 4-propyl- [ACD/Index Name]
Phenol, p-propyl-,
[645-56-7]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1363429 [DBID]
C14311 [DBID]
FEMA No. 3649 [DBID]
NSC 65647 [DBID]
NSC65647 [DBID]
P53802_ALDRICH [DBID]
W364908_ALDRICH [DBID]
ZINC01692500 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid, phenolic odour Food and Agriculture Organization of the United Nations 4-Propylphenol
    • Safety:

      22-34 Alfa Aesar A15342
      26-36/37/39-45 Alfa Aesar A15342
      8 Alfa Aesar A15342
      Danger Alfa Aesar A15342
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15342
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A15342
      GHS07 Biosynth W-104827
      H302; H312; H315; H319; H332; H335 Biosynth W-104827
      H314-H302 Alfa Aesar A15342
      IRRITANT Matrix Scientific 085010
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A15342
      P261; P280; P305+P351+P338 Biosynth W-104827
      Warning Biosynth W-104827
  • Gas Chromatography
    • Retention Index (Kovats):

      1213 (estimated with error: 70) NIST Spectra mainlib_229180, replib_118661
      1235 (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: 645567; 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 (Normal Alkane):

      1262 (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: 280 C; End time: 9 min; Start time: 1 min; CAS no: 645567; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1222.5 (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: 645567; 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
      1257.2 (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: 645567; 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
      2234 (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: 645567; 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
      2238 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; CAS no: 645567; 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
      2275 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 230 C; End time: 15 min; Start time: 5 min; CAS no: 645567; Active phase: EC-1000; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bendall, J.G., Aroma compounds of fresh milk from New Zealand cows fed different diets, J. Agric. Food Chem., 49, 2001, 4825-4832.) NIST Spectra nist ri
    • Retention Index (Linear):

      1231.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 645567; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1259.9 (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=>1C/min =>; CAS no: 645567; 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
      1260.4 (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: 645567; 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
      1261.7 (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: 645567; 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: 232.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 106.1±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): 976.99
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.24
ACD/KOC (pH 7.4): 974.49
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) =  3.20
       Exper. Ref:  Sangster (1993)

 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):  0.0309  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C
    BP  (exp database):  232.6 deg C
    VP  (exp database):  3.75E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  610.7
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1280 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1669.2 mg/L
    Wat Sol (Exper. database match) =  1280.00
       Exper. Ref:  SHIU,WY ET AL. (1994)

 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
   Exper Database: 1.14E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.068E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -4.332  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.532
      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):  5 Pa (0.0375 mm Hg)
  Log Koa (Koawin est  ): 7.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-007 
       Octanol/air (Koa) model:  8.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.8E-005 
       Octanol/air (Koa) model:  0.000668 

 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): 3.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      600.6  hours   (25.02 days)
    Half-Life from Model Lake :       6649  hours   (277.1 days)

 Removal In Wastewater Treatment:
    Total removal:               7.86  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           5.94         1000       
   Water     24.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.607           3.24e+003    0          
     Persistence Time: 466 hr




                    

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