Chemical Properties of Benzoic acid, 4-methyl-, 2-methylpropyl ester (CAS 29240-30-0)

InChI

InChI=1S/C12H16O2/c1-9(2)8-14-12(13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChI Key

IELVQABKIBOBRG-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

Cc1ccc(C(=O)OCC(C)C)cc1

Molecular Weight¹

192.25

CAS

29240-30-0

Other Names

• 2-Methylpropyl 4-methylbenzoate
• Isobutyl 4-methylbenzoate
• p-Toluic acid, isobutyl 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).
• 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	[221.36; 525.50]	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			-3.89900e+00
Coefficient B			9.56560e-01
Coefficient C			-5.01760e-04
Coefficient D			7.46000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	221.36	J/mol×K	273.00	Calculated Property
Cp,gas	275.01	J/mol×K	353.78	Calculated Property
Cp,gas	323.15	J/mol×K	434.56	Calculated Property
Cp,gas	366.01	J/mol×K	515.33	Calculated Property
Cp,gas	403.82	J/mol×K	596.11	Calculated Property
Cp,gas	436.83	J/mol×K	676.89	Calculated Property
Cp,gas	465.26	J/mol×K	757.67	Calculated Property
Cp,gas	489.36	J/mol×K	838.44	Calculated Property
Cp,gas	509.36	J/mol×K	919.22	Calculated Property
Cp,gas	525.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033111; 0.0001767]	Pa×s	[291.27; 540.78]	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			-1.20622e+01
Coefficient B			1.85006e+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.			291.27
Temperature range, max.			540.78
η	0.0033111	Pa×s	291.27	Calculated Property
η	0.0019065	Pa×s	318.99	Calculated Property
η	0.0011991	Pa×s	346.72	Calculated Property
η	0.0008077	Pa×s	374.44	Calculated Property
η	0.0005746	Pa×s	402.16	Calculated Property
η	0.0004271	Pa×s	429.88	Calculated Property
η	0.0003291	Pa×s	457.61	Calculated Property
η	0.0002612	Pa×s	485.33	Calculated Property
η	0.0002126	Pa×s	513.05	Calculated Property
η	0.0001767	Pa×s	540.78	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methyl-, 2-methylpropyl ester.

Sources

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

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