Chemical Properties of Benzeneacetic acid 1-methylethyl ester (CAS 4861-85-2)

InChI

InChI=1S/C11H14O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI Key

SSMBXPJYHMZLOJ-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CC(C)OC(=O)Cc1ccccc1

Molecular Weight¹

178.23

CAS

4861-85-2

Other Names

• Isopropyl phenylacetate
• Phenylacetic acid, isopropyl ester

• 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

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	[197.60; 476.95]	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			-1.72890e+01
Coefficient B			9.21040e-01
Coefficient C			-5.14400e-04
Coefficient D			8.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.60	J/mol×K	273.00	Calculated Property
Cp,gas	248.05	J/mol×K	353.78	Calculated Property
Cp,gas	293.00	J/mol×K	434.56	Calculated Property
Cp,gas	332.73	J/mol×K	515.33	Calculated Property
Cp,gas	367.52	J/mol×K	596.11	Calculated Property
Cp,gas	397.63	J/mol×K	676.89	Calculated Property
Cp,gas	423.36	J/mol×K	757.67	Calculated Property
Cp,gas	444.97	J/mol×K	838.44	Calculated Property
Cp,gas	462.74	J/mol×K	919.22	Calculated Property
Cp,gas	476.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0051094; 0.0001884]	Pa×s	[267.48; 522.89]	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			-1.20329e+01
Coefficient B			1.80716e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			267.48
Temperature range, max.			522.89
η	0.0051094	Pa×s	267.48	Calculated Property
η	0.0026725	Pa×s	295.86	Calculated Property
η	0.0015658	Pa×s	324.24	Calculated Property
η	0.0009998	Pa×s	352.62	Calculated Property
η	0.0006826	Pa×s	381.00	Calculated Property
η	0.0004913	Pa×s	409.37	Calculated Property
η	0.0003690	Pa×s	437.75	Calculated Property
η	0.0002870	Pa×s	466.13	Calculated Property
η	0.0002298	Pa×s	494.51	Calculated Property
η	0.0001884	Pa×s	522.89	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid 1-methylethyl ester.

Sources

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

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