Chemical Properties of Benzeneacetic acid, «alpha»-phenyl-, methyl ester (CAS 3469-00-9)

InChI

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

InChI Key

AORIUCNKPVHMTN-UHFFFAOYSA-N

Formula

C15H14O2

SMILES

COC(=O)C(c1ccccc1)c1ccccc1

Molecular Weight¹

226.27

CAS

3469-00-9

Other Names

• Acetic acid, diphenyl-, methyl ester
• Diphenylacetic acid, methyl ester
• Methyl diphenylacetate

• 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.
• 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	0.4844		Relay (1.0) Calculated Property
ΔfH°gas	-178.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.53	kJ/mol	Joback Calculated Property
ΔvapH°	70.18	kJ/mol	Relay (1.0) Calculated Property
IE	8.41	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	2.991		Crippen Calculated Property
McVol	182.130	ml/mol	McGowan Calculated Property
Pc	2543.05	kPa	Joback Calculated Property
Inp	[1740.00; 1775.00]
Inp	1775.00		NIST
Inp	1740.00		NIST
Tboil	583.50	K	Relay (1.0) Calculated Property
Tc	836.73	K	Relay (1.0) Calculated Property
Tfus	321.43	K	Relay (1.0) Calculated Property
Vc	0.635	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	[225.20; 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 Benzeneacetic acid, «alpha»-phenyl-, methyl ester.

Sources

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

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