Chemical Properties of 4-butylbenzoic acid, oct-3-en-2-yl ester

InChI

InChI=1S/C19H28O2/c1-4-6-8-9-10-16(3)21-19(20)18-14-12-17(13-15-18)11-7-5-2/h9-10,12-16H,4-8,11H2,1-3H3/b10-9+

InChI Key

MBAMGAVULWQNEI-MDZDMXLPSA-N

Formula

C19H28O2

SMILES

CCCC/C=C/C(C)OC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

288.43

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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, Ionization energy, Log10 of Water solubility in mol/l 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	[355.86; 856.06]	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			-2.44440e+01
Coefficient B			1.64156e+00
Coefficient C			-9.66360e-04
Coefficient D			2.05300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	355.86	J/mol×K	273.00	Calculated Property
Cp,gas	444.45	J/mol×K	353.78	Calculated Property
Cp,gas	523.27	J/mol×K	434.56	Calculated Property
Cp,gas	592.97	J/mol×K	515.33	Calculated Property
Cp,gas	654.20	J/mol×K	596.11	Calculated Property
Cp,gas	707.62	J/mol×K	676.89	Calculated Property
Cp,gas	753.86	J/mol×K	757.67	Calculated Property
Cp,gas	793.58	J/mol×K	838.44	Calculated Property
Cp,gas	827.43	J/mol×K	919.22	Calculated Property
Cp,gas	856.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017862; 0.0000913]	Pa×s	[365.08; 648.15]	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			-1.31355e+01
Coefficient B			2.48542e+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.			365.08
Temperature range, max.			648.15
η	0.0017862	Pa×s	365.08	Calculated Property
η	0.0010409	Pa×s	396.53	Calculated Property
η	0.0006567	Pa×s	427.99	Calculated Property
η	0.0004413	Pa×s	459.44	Calculated Property
η	0.0003120	Pa×s	490.89	Calculated Property
η	0.0002300	Pa×s	522.34	Calculated Property
η	0.0001756	Pa×s	553.80	Calculated Property
η	0.0001379	Pa×s	585.25	Calculated Property
η	0.0001111	Pa×s	616.70	Calculated Property
η	0.0000913	Pa×s	648.15	Calculated Property

Similar Compounds

Find more compounds similar to 4-butylbenzoic acid, oct-3-en-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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