Chemical Properties of Diethylmalonic acid, isobutyl 3-phenoxybenzyl ester

InChI

InChI=1S/C24H30O5/c1-5-24(6-2,22(25)27-16-18(3)4)23(26)28-17-19-11-10-14-21(15-19)29-20-12-8-7-9-13-20/h7-15,18H,5-6,16-17H2,1-4H3

InChI Key

LTSCTXSGQPPLAX-UHFFFAOYSA-N

Formula

C24H30O5

SMILES

CCC(CC)(C(=O)OCc1cccc(Oc2ccccc2)c1)C(=O)OCC(C)C

Molecular Weight¹

398.50

• 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).
• 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_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 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	[448.95; 1054.14]	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			-2.22760e+01
Coefficient B			2.02548e+00
Coefficient C			-1.15196e-03
Coefficient D			2.02900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	448.95	J/mol×K	273.00	Calculated Property
Cp,gas	559.10	J/mol×K	353.78	Calculated Property
Cp,gas	657.02	J/mol×K	434.56	Calculated Property
Cp,gas	743.37	J/mol×K	515.33	Calculated Property
Cp,gas	818.77	J/mol×K	596.11	Calculated Property
Cp,gas	883.87	J/mol×K	676.89	Calculated Property
Cp,gas	939.32	J/mol×K	757.67	Calculated Property
Cp,gas	985.75	J/mol×K	838.44	Calculated Property
Cp,gas	1023.81	J/mol×K	919.22	Calculated Property
Cp,gas	1054.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003194; 0.0000229]	Pa×s	[519.91; 817.05]	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			-1.52923e+01
Coefficient B			3.76575e+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.			519.91
Temperature range, max.			817.05
η	0.0003194	Pa×s	519.91	Calculated Property
η	0.0002072	Pa×s	552.93	Calculated Property
η	0.0001412	Pa×s	585.94	Calculated Property
η	0.0001002	Pa×s	618.96	Calculated Property
η	0.0000736	Pa×s	651.97	Calculated Property
η	0.0000557	Pa×s	684.99	Calculated Property
η	0.0000433	Pa×s	718.01	Calculated Property
η	0.0000344	Pa×s	751.02	Calculated Property
η	0.0000278	Pa×s	784.04	Calculated Property
η	0.0000229	Pa×s	817.05	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, isobutyl 3-phenoxybenzyl 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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