Chemical Properties of Benzoic acid, 4-methyl, 3-methylbutyl ester (CAS 331810-91-4)

InChI

InChI=1S/C13H18O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3

InChI Key

WDNOGGRIGNCXKH-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

Cc1ccc(C(=O)OCCC(C)C)cc1

Molecular Weight¹

206.28

CAS

331810-91-4

Other Names

• 4-Methylbenzoic acid, 3-methylbutyl ester
• p-Toluic acid, 3-methylbutyl 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	[242.58; 577.09]	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			-4.80800e+00
Coefficient B			1.05156e+00
Coefficient C			-5.56160e-04
Coefficient D			8.65000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.58	J/mol×K	273.00	Calculated Property
Cp,gas	301.43	J/mol×K	353.78	Calculated Property
Cp,gas	354.23	J/mol×K	434.56	Calculated Property
Cp,gas	401.24	J/mol×K	515.33	Calculated Property
Cp,gas	442.73	J/mol×K	596.11	Calculated Property
Cp,gas	478.99	J/mol×K	676.89	Calculated Property
Cp,gas	510.28	J/mol×K	757.67	Calculated Property
Cp,gas	536.88	J/mol×K	838.44	Calculated Property
Cp,gas	559.06	J/mol×K	919.22	Calculated Property
Cp,gas	577.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031372; 0.0001692]	Pa×s	[302.54; 554.51]	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			-1.21907e+01
Coefficient B			1.94422e+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.			302.54
Temperature range, max.			554.51
η	0.0031372	Pa×s	302.54	Calculated Property
η	0.0018203	Pa×s	330.54	Calculated Property
η	0.0011499	Pa×s	358.53	Calculated Property
η	0.0007764	Pa×s	386.53	Calculated Property
η	0.0005528	Pa×s	414.53	Calculated Property
η	0.0004109	Pa×s	442.53	Calculated Property
η	0.0003163	Pa×s	470.52	Calculated Property
η	0.0002508	Pa×s	498.52	Calculated Property
η	0.0002038	Pa×s	526.52	Calculated Property
η	0.0001692	Pa×s	554.51	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methyl, 3-methylbutyl ester.

Sources

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

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