Chemical Properties of Fumaric acid, isobutyl 4-phenoxybenzyl ester

InChI

InChI=1S/C21H22O5/c1-16(2)14-24-20(22)12-13-21(23)25-15-17-8-10-19(11-9-17)26-18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/b13-12+

InChI Key

TWLMOCDQUHXQDK-OUKQBFOZSA-N

Formula

C21H22O5

SMILES

CC(C)COC(=O)C=CC(=O)OCc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

354.40

• 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).
• Δ_vapH° : Enthalpy of vaporization 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, 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	[372.77; 867.32]	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			-9.25800e+00
Coefficient B			1.63464e+00
Coefficient C			-9.00760e-04
Coefficient D			1.42700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	372.77	J/mol×K	273.00	Calculated Property
Cp,gas	462.62	J/mol×K	353.78	Calculated Property
Cp,gas	542.70	J/mol×K	434.56	Calculated Property
Cp,gas	613.44	J/mol×K	515.33	Calculated Property
Cp,gas	675.31	J/mol×K	596.11	Calculated Property
Cp,gas	728.76	J/mol×K	676.89	Calculated Property
Cp,gas	774.23	J/mol×K	757.67	Calculated Property
Cp,gas	812.18	J/mol×K	838.44	Calculated Property
Cp,gas	843.06	J/mol×K	919.22	Calculated Property
Cp,gas	867.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004814; 0.0000368]	Pa×s	[478.60; 774.85]	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			-1.43646e+01
Coefficient B			3.21897e+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.			478.60
Temperature range, max.			774.85
η	0.0004814	Pa×s	478.60	Calculated Property
η	0.0003123	Pa×s	511.52	Calculated Property
η	0.0002135	Pa×s	544.43	Calculated Property
η	0.0001524	Pa×s	577.35	Calculated Property
η	0.0001128	Pa×s	610.27	Calculated Property
η	0.0000861	Pa×s	643.18	Calculated Property
η	0.0000675	Pa×s	676.10	Calculated Property
η	0.0000541	Pa×s	709.02	Calculated Property
η	0.0000442	Pa×s	741.93	Calculated Property
η	0.0000368	Pa×s	774.85	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isobutyl 4-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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