Chemical Properties of Phthalic acid, isobutyl 3-methoxybenzyl ester

InChI

InChI=1S/C20H22O5/c1-14(2)12-24-19(21)17-9-4-5-10-18(17)20(22)25-13-15-7-6-8-16(11-15)23-3/h4-11,14H,12-13H2,1-3H3

InChI Key

XFILQVWGXWVPSL-UHFFFAOYSA-N

Formula

C20H22O5

SMILES

COc1cccc(COC(=O)c2ccccc2C(=O)OCC(C)C)c1

Molecular Weight¹

342.39

• 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	[368.11; 843.27]	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			2.01320e+01
Coefficient B			1.46016e+00
Coefficient C			-6.95520e-04
Coefficient D			5.85000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	368.11	J/mol×K	273.00	Calculated Property
Cp,gas	452.24	J/mol×K	353.78	Calculated Property
Cp,gas	528.11	J/mol×K	434.56	Calculated Property
Cp,gas	595.90	J/mol×K	515.33	Calculated Property
Cp,gas	655.79	J/mol×K	596.11	Calculated Property
Cp,gas	707.97	J/mol×K	676.89	Calculated Property
Cp,gas	752.62	J/mol×K	757.67	Calculated Property
Cp,gas	789.93	J/mol×K	838.44	Calculated Property
Cp,gas	820.09	J/mol×K	919.22	Calculated Property
Cp,gas	843.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004842; 0.0000488]	Pa×s	[484.93; 757.02]	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			-1.40200e+01
Coefficient B			3.09731e+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.			484.93
Temperature range, max.			757.02
η	0.0004842	Pa×s	484.93	Calculated Property
η	0.0003329	Pa×s	515.16	Calculated Property
η	0.0002385	Pa×s	545.39	Calculated Property
η	0.0001770	Pa×s	575.63	Calculated Property
η	0.0001353	Pa×s	605.86	Calculated Property
η	0.0001061	Pa×s	636.09	Calculated Property
η	0.0000851	Pa×s	666.32	Calculated Property
η	0.0000696	Pa×s	696.55	Calculated Property
η	0.0000578	Pa×s	726.79	Calculated Property
η	0.0000488	Pa×s	757.02	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, isobutyl 3-methoxybenzyl 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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