Chemical Properties of Benzoic acid, 2-phenylethyl ester (CAS 94-47-3)

InChI

InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2

InChI Key

OSORMYZMWHVFOZ-UHFFFAOYSA-N

Formula

C15H14O2

SMILES

O=C(OCCc1ccccc1)c1ccccc1

Molecular Weight¹

226.27

CAS

94-47-3

Other Names

• Benzoic acid, phenethyl ester
• «beta»-Phenylethyl benzoate
• Benzylcarbinyl benzoate
• Phenethyl alcohol, benzoate
• Phenethyl benzoate
• Phenylethyl benzoate
• 2-Phenylethyl benzoate
• «beta»-Phenethyl benzoate
• 2-Fenylethylester kyseliny benzoove

• ω : Acentric Factor.
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6095		Relay (1.0) Calculated Property
ΔfH°gas	-162.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.06	kJ/mol	Joback Calculated Property
ΔvapH°	91.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-4.07		Relay (1.0) Calculated Property
logPoct/wat	3.086		Crippen Calculated Property
McVol	182.130	ml/mol	McGowan Calculated Property
Pc	2522.65	kPa	Joback Calculated Property
Inp	[1796.00; 1863.00]
Inp	Outlier 1796.00		NIST
Inp	1809.00		NIST
Inp	1825.00		NIST
Inp	1825.00		NIST
Inp	1836.00		NIST
Inp	1849.00		NIST
Inp	1863.00		NIST
Inp	1818.00		NIST
Inp	1860.00		NIST
Inp	1859.00		NIST
Inp	1848.00		NIST
Inp	1829.00		NIST
Inp	1815.00		NIST
Inp	1828.00		NIST
Inp	1858.90		NIST
Inp	1844.00		NIST
Inp	1823.00		NIST
Inp	1854.00		NIST
Inp	1841.00		NIST
Inp	1841.00		NIST
Inp	1841.00		NIST
Inp	1858.00		NIST
Inp	1841.00		NIST
Inp	1859.00		NIST
Inp	1841.00		NIST
Inp	1825.00		NIST
Inp	1844.00		NIST
Inp	1818.00		NIST
Inp	1858.90		NIST
Inp	1841.00		NIST
Inp	1825.00		NIST
Inp	1860.00		NIST
Inp	1828.00		NIST
Ip	[2621.00; 2682.00]
Ip	Outlier 2621.00		NIST
Ip	2652.00		NIST
Ip	2652.00		NIST
Ip	2682.00		NIST
Ip	2668.00		NIST
Ip	2654.00		NIST
Ip	2668.00		NIST
Tboil	603.50	K	Relay (1.0) Calculated Property
Tc	849.40	K	Relay (1.0) Calculated Property
Tfus	271.30	K	Relay (1.0) Calculated Property
Vc	0.672	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[225.51; 564.25]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.31480e+01
Coefficient B			1.21620e+00
Coefficient C			-7.60000e-04
Coefficient D			1.61200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.51	J/mol×K	273.00	Calculated Property
Cp,gas	289.13	J/mol×K	353.78	Calculated Property
Cp,gas	345.07	J/mol×K	434.56	Calculated Property
Cp,gas	393.83	J/mol×K	515.33	Calculated Property
Cp,gas	435.92	J/mol×K	596.11	Calculated Property
Cp,gas	471.86	J/mol×K	676.89	Calculated Property
Cp,gas	502.15	J/mol×K	757.67	Calculated Property
Cp,gas	527.31	J/mol×K	838.44	Calculated Property
Cp,gas	547.84	J/mol×K	919.22	Calculated Property
Cp,gas	564.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020634; 0.0001444]	Pa×s	[353.98; 623.21]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.23402e+01
Coefficient B			2.17940e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			353.98
Temperature range, max.			623.21
η	0.0020634	Pa×s	353.98	Calculated Property
η	0.0012771	Pa×s	383.89	Calculated Property
η	0.0008472	Pa×s	413.81	Calculated Property
η	0.0005940	Pa×s	443.72	Calculated Property
η	0.0004356	Pa×s	473.64	Calculated Property
η	0.0003314	Pa×s	503.55	Calculated Property
η	0.0002600	Pa×s	533.47	Calculated Property
η	0.0002093	Pa×s	563.38	Calculated Property
η	0.0001722	Pa×s	593.30	Calculated Property
η	0.0001444	Pa×s	623.21	Calculated Property

Similar Compounds

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

Sources

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

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