Chemical Properties of Benzeneacetic acid, «alpha»-ethyl-, methyl ester (CAS 2294-71-5)

InChI

InChI=1S/C11H14O2/c1-3-10(11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

InChI Key

PPIQQNDMGXNRFA-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CCC(C(=O)OC)c1ccccc1

Molecular Weight¹

178.23

CAS

2294-71-5

Other Names

• Butyric acid, 2-phenyl-, methyl ester
• Methyl «alpha»-phenylbutyrate
• Methyl 2-phenylbutyrate
• (.+/-.)-2-Phenylbutyric acid, methyl ester
• Methyl 2-phenylbutanoate

• 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	0.4517		Relay (1.0) Calculated Property
ΔfH°gas	-331.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.13	kJ/mol	Joback Calculated Property
ΔvapH°	64.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	2.353		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2684.64	kPa	Joback Calculated Property
Inp	[1287.10; 1287.30]
Inp	1287.10		NIST
Inp	1287.30		NIST
Inp	1287.10		NIST
Tboil	500.01	K	Relay (1.0) Calculated Property
Tc	720.14	K	Relay (1.0) Calculated Property
Tfus	280.12	K	Relay (1.0) Calculated Property
Vc	0.522	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[341.98; 420.20]	J/mol×K	[535.74; 746.99]
Cp,gas	341.98	J/mol×K	535.74	Joback Calculated Property
Cp,gas	357.20	J/mol×K	570.95	Joback Calculated Property
Cp,gas	371.51	J/mol×K	606.16	Joback Calculated Property
Cp,gas	384.95	J/mol×K	641.36	Joback Calculated Property
Cp,gas	397.52	J/mol×K	676.57	Joback Calculated Property
Cp,gas	409.27	J/mol×K	711.78	Joback Calculated Property
Cp,gas	420.20	J/mol×K	746.99	Joback Calculated Property
η	[0.0001734; 0.0051094]	Pa×s	[267.48; 535.74]
η	0.0051094	Pa×s	267.48	Joback Calculated Property
η	0.0019416	Pa×s	312.19	Joback Calculated Property
η	0.0009402	Pa×s	356.90	Joback Calculated Property
η	0.0005351	Pa×s	401.61	Joback Calculated Property
η	0.0003409	Pa×s	446.32	Joback Calculated Property
η	0.0002358	Pa×s	491.03	Joback Calculated Property
η	0.0001734	Pa×s	535.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, «alpha»-ethyl-, methyl ester.

Sources

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

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