Home Page Flashcards Propyl phenylacetate C11H14O2 structure - Flashcards

Propyl phenylacetate C11H14O2 structure – Flashcards

Flashcard maker : Isabel Padilla

Contents

Experimental Boiling Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₁H₁₄O₂
Average mass	178.228 Da
Density	1.0±0.1 g/cm³
Boiling Point	243.9±9.0 °C at 760 mmHg
Flash Point	101.8±17.1 °C
Molar Refractivity	51.5±0.3 cm³
Polarizability	20.4±0.5 10^-24cm³
Surface Tension	35.6±3.0 dyne/cm
Molar Volume	175.3±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  253 °C Food and Agriculture Organization of the United Nations Propyl phenylacetate
  
  253 °C FooDB FDB020158
- Experimental Refraction Index:
  
  1.489-1.497 Food and Agriculture Organization of the United Nations Propyl phenylacetate
  
  20 FooDB FDB020158
Miscellaneous
- Appearance:
  
  Colourless liquid; honey-like, but fresh and light, fruity apricot-rose type odour Food and Agriculture Organization of the United Nations Propyl phenylacetate

Gas Chromatography

Retention Index (Kovats):

1359 (estimated with error: 47) NIST Spectra mainlib_109786, replib_71670

1309.25 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 4606159; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri

1325 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 200 C; CAS no: 4606159; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 17(11), 1983, 589-596.) NIST Spectra nist ri

1331.02 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 160 C; CAS no: 4606159; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1300 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4606159; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1848 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 4606159; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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:	243.9±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	48.1±3.0 kJ/mol
Flash Point:	101.8±17.1 °C
Index of Refraction:	1.499
Molar Refractivity:	51.5±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.03
ACD/LogD (pH 5.5):	2.77
ACD/BCF (pH 5.5):	74.63
ACD/KOC (pH 5.5):	762.49
ACD/LogD (pH 7.4):	2.77
ACD/BCF (pH 7.4):	74.63
ACD/KOC (pH 7.4):	762.49
Polar Surface Area:	26 Å²
Polarizability:	20.4±0.5 10^-24cm³
Surface Tension:	35.6±3.0 dyne/cm
Molar Volume:	175.3±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) = 3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0243 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 136
 log Kow used: 3.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 84.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.49E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.190E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.06 (KowWin est)
 Log Kaw used: -2.992 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.052
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0196
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8927 (weeks )
 Biowin4 (Primary Survey Model) : 3.7559 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6103
 Biowin6 (MITI Non-Linear Model): 0.7651
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5996
 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): 3.17 Pa (0.0238 mm Hg)
 Log Koa (Koawin est ): 6.052
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.45E-007 
 Octanol/air (Koa) model: 2.77E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.41E-005 
 Mackay model : 7.56E-005 
 Octanol/air (Koa) model: 2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.6779 E-12 cm3/molecule-sec
 Half-Life = 1.602 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.220 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 476.5
 Log Koc: 2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec
 Kb Half-Life at pH 8: 46.664 days 
 Kb Half-Life at pH 7: 1.278 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.659 (BCF = 45.56)
 log Kow used: 3.06 (estimated)

 Volatilization from Water:
 Henry LC: 2.49E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 32.75 hours (1.365 days)
 Half-Life from Model Lake : 469.3 hours (19.55 days)

 Removal In Wastewater Treatment:
 Total removal: 7.48 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.06 percent
 Total to Air: 1.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.76 38.4 1000 
 Water 23.8 360 1000 
 Soil 73 720 1000 
 Sediment 0.446 3.24e+003 0 
 Persistence Time: 460 hr

Click to predict properties on the Chemicalize site

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Propyl phenylacetate C11H14O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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