Chemical Properties of Benzoic acid, 1-phenylethyl ester

InChI

InChI=1S/C15H14O2/c1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2-12H,1H3

InChI Key

NIHKUOHNHOWTCI-UHFFFAOYSA-N

Formula

C15H14O2

SMILES

CC(OC(=O)c1ccccc1)c1ccccc1

Molecular Weight¹

226.27

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.5429		Relay (1.0) Calculated Property
ΔfG°	-12.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-198.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.53	kJ/mol	Joback Calculated Property
ΔvapH°	87.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-3.72		Relay (1.0) Calculated Property
logPoct/wat	3.605		Crippen Calculated Property
McVol	182.130	ml/mol	McGowan Calculated Property
Pc	2543.05	kPa	Joback Calculated Property
Inp	[1733.00; 1796.00]
Inp	1733.00		NIST
Inp	1744.00		NIST
Inp	1760.00		NIST
Inp	1771.00		NIST
Inp	1784.00		NIST
Inp	1796.00		NIST
Inp	1745.00		NIST
Inp	1757.00		NIST
Inp	1733.00		NIST
Inp	1796.00		NIST
Ip	[2504.00; 2558.00]
Ip	2504.00		NIST
Ip	2530.00		NIST
Ip	2558.00		NIST
Ip	2530.00		NIST
Ip	2518.00		NIST
Ip	2530.00		NIST
Tboil	563.81	K	Relay (1.0) Calculated Property
Tc	830.52	K	Relay (1.0) Calculated Property
Tfus	293.72	K	Relay (1.0) Calculated Property
Vc	0.666	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[225.20; 564.79]	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			-5.48300e+01
Coefficient B			1.22212e+00
Coefficient C			-7.63200e-04
Coefficient D			1.60700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.20	J/mol×K	273.00	Calculated Property
Cp,gas	289.12	J/mol×K	353.78	Calculated Property
Cp,gas	345.31	J/mol×K	434.56	Calculated Property
Cp,gas	394.28	J/mol×K	515.33	Calculated Property
Cp,gas	436.53	J/mol×K	596.11	Calculated Property
Cp,gas	472.57	J/mol×K	676.89	Calculated Property
Cp,gas	502.90	J/mol×K	757.67	Calculated Property
Cp,gas	528.05	J/mol×K	838.44	Calculated Property
Cp,gas	548.51	J/mol×K	919.22	Calculated Property
Cp,gas	564.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026495; 0.0001318]	Pa×s	[338.98; 626.40]	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			-1.24742e+01
Coefficient B			2.21722e+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.			338.98
Temperature range, max.			626.40
η	0.0026495	Pa×s	338.98	Calculated Property
η	0.0015086	Pa×s	370.92	Calculated Property
η	0.0009393	Pa×s	402.85	Calculated Property
η	0.0006269	Pa×s	434.79	Calculated Property
η	0.0004423	Pa×s	466.72	Calculated Property
η	0.0003262	Pa×s	498.66	Calculated Property
η	0.0002496	Pa×s	530.59	Calculated Property
η	0.0001969	Pa×s	562.53	Calculated Property
η	0.0001593	Pa×s	594.46	Calculated Property
η	0.0001318	Pa×s	626.40	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 1-phenylethyl ester.

Sources

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

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