ChemSpider 2D Image | Valerophenone | C11H14O

Valerophenone

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID59482

More details:






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

1-Pentanone, 1-phenyl- [ACD/Index Name]
1-Phenyl-1-pentanon [German] [ACD/IUPAC Name]
1-Phenyl-1-pentanone [ACD/IUPAC Name]
1-Phényl-1-pentanone [French] [ACD/IUPAC Name]
1-phenylpentan-1-one
213-767-3 [EINECS]
24622-62-6 [RN]
butyl phenyl ketone
Valerophenone [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F27Q043NT1 [DBID]
MFCD00009480 [DBID]
AI3-09309 [DBID]
CHEBI:36812 [DBID]
MFCD00027139 [DBID]
NSC 58959 [DBID]
NSC58959 [DBID]
PubChem Substance ID 329768124 [DBID]
UNII:F27Q043NT1 [DBID]
UNII-F27Q043NT1 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10525
      Irritant SynQuest 2617-1-15, 6868
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An aromatic ketone that consists of benzene substituted by a pentanoyl group. ChEBI CHEBI:36812
  • Gas Chromatography
    • Retention Index (Kovats):

      1327 (estimated with error: 57) NIST Spectra mainlib_134076, replib_164906, replib_229808
    • Retention Index (Normal Alkane):

      1327 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1009149; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1364 (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: 4 min; CAS no: 1009149; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri
    • Retention Index (Linear):

      1355.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 333.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1365.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 333.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1366.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 393.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1372.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 393.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1373.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 333.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri
      1378.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 393.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) 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: 248.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.08
ACD/KOC (pH 5.5): 1263.26
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.08
ACD/KOC (pH 7.4): 1263.26
Polar Surface Area: 17 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 170.5±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9.4 deg C
    BP  (exp database):  245 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  137.3
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.519E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9137
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.6420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1341
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 6.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  3.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  2.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4356 E-12 cm3/molecule-sec
      Half-Life =     1.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 0.883 (BCF = 7.64)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.51  hours   (1.063 days)
    Half-Life from Model Lake :      385.1  hours   (16.05 days)

 Removal In Wastewater Treatment:
    Total removal:               8.69  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.99  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            30.4         1000       
   Water     23.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.521           3.24e+003    0          
     Persistence Time: 458 hr




                    

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