InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	59482
Empirical Formula:	C₁₁H₁₄O
Molecular Weight:	162.2283
Nominal Mass:	162 Da
Average Mass:	162.2283 Da
Monoisotopic Mass:	162.104465 Da

Systematic Name:

1-phenylpentan-1-one

SMILES:

O=C(c1ccccc1)CCCC Copy

InChI:

InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 Copy

InChIKey:

XKGLSKVNOSHTAD-UHFFFAOYAK

Std. InChI:

InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 Copy

Std. InChIKey:

XKGLSKVNOSHTAD-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: -90

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 94-96/2mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 244 - 245 C (94 - 96 C at 2 mm Hg)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 102(215F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 102 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.978

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5143

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Flammable. Incompatible with strong oxidizing agents, acids, bases, plastics.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.26	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.26	ACD/LogD (pH 7.4):	3.26
ACD/BCF (pH 5.5):	176.54	ACD/BCF (pH 7.4):	176.54
ACD/KOC (pH 5.5):	1412.18	ACD/KOC (pH 7.4):	1412.18
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.5	Molar Refractivity:	50.17 cm³
Molar Volume:	170.4 cm³	Polarizability:	19.89 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	0.951 g/cm³
Flash Point:	99.7 °C	Enthalpy of Vaporization:	48.57 kJ/mol
Boiling Point:	248.5 °C at 760 mmHg	Vapour Pressure:	0.0242 mmHg at 25°C

                    
 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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