Chemical Properties of Benzoic acid, 4-isopropyloxy-, isopropyl ester

InChI

InChI=1S/C13H18O3/c1-9(2)15-12-7-5-11(6-8-12)13(14)16-10(3)4/h5-10H,1-4H3

InChI Key

JEELSGVTTOPACF-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

CC(C)OC(=O)c1ccc(OC(C)C)cc1

Molecular Weight¹

222.28

• 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).
• 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 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	[257.67; 596.13]	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			1.90100e+01
Coefficient B			9.94280e-01
Coefficient C			-4.48360e-04
Coefficient D			3.12000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.67	J/mol×K	273.00	Calculated Property
Cp,gas	316.03	J/mol×K	353.78	Calculated Property
Cp,gas	368.97	J/mol×K	434.56	Calculated Property
Cp,gas	416.60	J/mol×K	515.33	Calculated Property
Cp,gas	459.00	J/mol×K	596.11	Calculated Property
Cp,gas	496.27	J/mol×K	676.89	Calculated Property
Cp,gas	528.53	J/mol×K	757.67	Calculated Property
Cp,gas	555.86	J/mol×K	838.44	Calculated Property
Cp,gas	578.36	J/mol×K	919.22	Calculated Property
Cp,gas	596.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028987; 0.0001293]	Pa×s	[309.77; 571.31]	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			-1.26360e+01
Coefficient B			2.10413e+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.			309.77
Temperature range, max.			571.31
η	0.0028987	Pa×s	309.77	Calculated Property
η	0.0016188	Pa×s	338.83	Calculated Property
η	0.0009912	Pa×s	367.89	Calculated Property
η	0.0006521	Pa×s	396.95	Calculated Property
η	0.0004542	Pa×s	426.01	Calculated Property
η	0.0003314	Pa×s	455.07	Calculated Property
η	0.0002511	Pa×s	484.13	Calculated Property
η	0.0001963	Pa×s	513.19	Calculated Property
η	0.0001576	Pa×s	542.25	Calculated Property
η	0.0001293	Pa×s	571.31	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-isopropyloxy-, isopropyl 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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