Chemical Properties of 4-Butylbenzoic acid, 3-methylbut-2-yl ester

InChI

InChI=1S/C16H24O2/c1-5-6-7-14-8-10-15(11-9-14)16(17)18-13(4)12(2)3/h8-13H,5-7H2,1-4H3

InChI Key

JITREAXBTOGWSV-UHFFFAOYSA-N

Formula

C16H24O2

SMILES

CCCCc1ccc(C(=O)OC(C)C(C)C)cc1

Molecular Weight¹

248.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[305.90; 732.40]	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			-9.21700e+00
Coefficient B			1.34248e+00
Coefficient C			-7.22560e-04
Coefficient D			1.21700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.90	J/mol×K	273.00	Calculated Property
Cp,gas	380.68	J/mol×K	353.78	Calculated Property
Cp,gas	447.70	J/mol×K	434.56	Calculated Property
Cp,gas	507.37	J/mol×K	515.33	Calculated Property
Cp,gas	560.07	J/mol×K	596.11	Calculated Property
Cp,gas	606.17	J/mol×K	676.89	Calculated Property
Cp,gas	646.08	J/mol×K	757.67	Calculated Property
Cp,gas	680.16	J/mol×K	838.44	Calculated Property
Cp,gas	708.81	J/mol×K	919.22	Calculated Property
Cp,gas	732.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033823; 0.0001291]	Pa×s	[321.35; 598.87]	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			-1.27361e+01
Coefficient B			2.26452e+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.			321.35
Temperature range, max.			598.87
η	0.0033823	Pa×s	321.35	Calculated Property
η	0.0018250	Pa×s	352.19	Calculated Property
η	0.0010875	Pa×s	383.02	Calculated Property
η	0.0007001	Pa×s	413.86	Calculated Property
η	0.0004790	Pa×s	444.69	Calculated Property
η	0.0003443	Pa×s	475.53	Calculated Property
η	0.0002576	Pa×s	506.36	Calculated Property
η	0.0001993	Pa×s	537.20	Calculated Property
η	0.0001585	Pa×s	568.04	Calculated Property
η	0.0001291	Pa×s	598.87	Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 3-methylbut-2-yl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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