InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	6907
Empirical Formula:	C₁₀H₁₂O₃
Molecular Weight:	180.2005
Nominal Mass:	180 Da
Average Mass:	180.2005 Da
Monoisotopic Mass:	180.078644 Da

Systematic Name:

propyl 4-hydroxybenzoate

SMILES:

O=C(OCCC)c1ccc(O)cc1 Copy

InChI:

InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 Copy

InChIKey:

QELSKZZBTMNZEB-UHFFFAOYAD

Std. InChI:

InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 Copy

Std. InChIKey:

QELSKZZBTMNZEB-UHFFFAOYSA-N

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Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Propyl paraben

4-10-00-00374 (Beilstein Handbook Reference) [Beilstein]

4-Hydroxybenzoate de propyle

benzoic acid, 4-hydroxy-, propyl ester

Mekkings P

n-Propylparaben

p-Oxybenzoesaurepropylester [German]

Propyl 4-hydroxybenzoate

Propyl parahydroxybenzoate (JP15)

Propyl parahydroxybenzoate (TN)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

54789_FLUKA

54790_FLUKA

AI3-01341

AIDS018056

AIDS-018056

BRN 1103245

Caswell No. 714

D01422

EPA Pesticide Chemical Code 061203

FEMA No. 2951

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	2.93	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.93	ACD/LogD (pH 7.4):	2.87
ACD/BCF (pH 5.5):	98.6	ACD/BCF (pH 7.4):	85.99
ACD/KOC (pH 5.5):	930.23	ACD/KOC (pH 7.4):	811.29
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	46.53 Å²
Index of Refraction:	1.531	Molar Refractivity:	49.17 cm³
Molar Volume:	158.7 cm³	Polarizability:	19.49 10^-24cm³
Surface Tension:	43 dyne/cm	Density:	1.134 g/cm³
Flash Point:	124.6 °C	Enthalpy of Vaporization:	55.53 kJ/mol
Boiling Point:	294.3 °C at 760 mmHg	Vapour Pressure:	0.00093 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.98
    Log Kow (Exper. database match) =  3.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 0.00153 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  529.3
       log Kow used: 3.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.53 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-009  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (exp database)
  Log Kaw used:  -6.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7161
   Biowin6 (MITI Non-Linear Model):   0.8344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6793
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 9.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0678 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.2
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.102E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.305  years  
  Kb Half-Life at pH 7:      43.052  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.641 (BCF = 43.73)
       log Kow used: 3.04 (expkow database)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.849E+005  hours   (7706 days)
    Half-Life from Model Lake : 2.018E+006  hours   (8.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0708          18.2         1000       
   Water     17.2            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.31            3.24e+003    0          
     Persistence Time: 751 hr

User Data

experimental physchem properties

Melting Point: 95-98

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

Flash Point: 180(356F)

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

miscellaneous

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

See Chemical Safety

Medical Subject Headings Classification

SimBioSys LASSO

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