Chemical Properties of Benzeneacetic acid, 2-phenylethyl ester (CAS 102-20-5)

InChI

InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2

InChI Key

ZOZIRNMDEZKZHM-UHFFFAOYSA-N

Formula

C16H16O2

SMILES

O=C(Cc1ccccc1)OCCc1ccccc1

Molecular Weight¹

240.30

CAS

102-20-5

Other Names

• Acetic acid, phenyl-, phenethyl ester
• «beta»-Phenylethyl phenylacetate
• Benzylcarbinyl «alpha»-toluate
• Phenylacetic acid, phenethyl ester
• Phenylethyl phenylacetate
• 2-Phenylethyl phenylacetate
• Phenethyl phenylacetate
• Phenethyl «alpha»-toluate
• 2-Phenylethyl «alpha»-toluate
• Phenylacetic acid, 2-phenylethyl ester
• NSC 6676

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-194.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.65	kJ/mol	Joback Calculated Property
ΔvapH°	91.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-3.68		Relay (1.0) Calculated Property
logPoct/wat	3.015		Crippen Calculated Property
McVol	196.220	ml/mol	McGowan Calculated Property
Pc	2295.91	kPa	Joback Calculated Property
Inp	[1882.50; 1924.30]
Inp	1919.00		NIST
Inp	1882.50		NIST
Inp	1898.00		NIST
Inp	1924.30		NIST
Inp	1919.00		NIST
Inp	1898.00		NIST
Inp	1924.30		NIST
I	[2618.00; 2618.00]
I	2618.00		NIST
I	2618.00		NIST
Tboil	612.90	K	Relay (1.0) Calculated Property
Tfus	286.01	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[514.19; 594.79]	J/mol×K	[677.26; 908.51]
Cp,gas	514.19	J/mol×K	677.26	Joback Calculated Property
Cp,gas	530.71	J/mol×K	715.80	Joback Calculated Property
Cp,gas	545.92	J/mol×K	754.34	Joback Calculated Property
Cp,gas	559.87	J/mol×K	792.88	Joback Calculated Property
Cp,gas	572.63	J/mol×K	831.43	Joback Calculated Property
Cp,gas	584.24	J/mol×K	869.97	Joback Calculated Property
Cp,gas	594.79	J/mol×K	908.51	Joback Calculated Property
η	[0.0001092; 0.0019219]	Pa×s	[365.25; 677.26]
η	0.0019219	Pa×s	365.25	Joback Calculated Property
η	0.0008847	Pa×s	417.25	Joback Calculated Property
η	0.0004837	Pa×s	469.25	Joback Calculated Property
η	0.0002983	Pa×s	521.25	Joback Calculated Property
η	0.0002008	Pa×s	573.26	Joback Calculated Property
η	0.0001444	Pa×s	625.26	Joback Calculated Property
η	0.0001092	Pa×s	677.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, 2-phenylethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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