Chemical Properties of Fumaric acid, 4-methoxyphenyl 3-methylbut-2-yl ester

InChI

InChI=1S/C16H20O5/c1-11(2)12(3)20-15(17)9-10-16(18)21-14-7-5-13(19-4)6-8-14/h5-12H,1-4H3/b10-9+

InChI Key

GIVCLPRNAIAEID-MDZDMXLPSA-N

Formula

C16H20O5

SMILES

COc1ccc(OC(=O)C=CC(=O)OC(C)C(C)C)cc1

Molecular Weight¹

292.33

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	33.93	kJ/mol	Joback Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
logPoct/wat	2.744		Crippen Calculated Property
McVol	228.990	ml/mol	McGowan Calculated Property
Inp	[2143.00; 2143.00]
Inp	2143.00		NIST
Inp	2143.00		NIST
Tfus	336.13	K	Relay (1.0) Calculated Property

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, 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	[323.64; 728.43]	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			2.75100e+01
Coefficient B			1.24448e+00
Coefficient C			-6.00760e-04
Coefficient D			5.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	323.64	J/mol×K	273.00	Calculated Property
Cp,gas	395.12	J/mol×K	353.78	Calculated Property
Cp,gas	459.55	J/mol×K	434.56	Calculated Property
Cp,gas	517.12	J/mol×K	515.33	Calculated Property
Cp,gas	568.00	J/mol×K	596.11	Calculated Property
Cp,gas	612.37	J/mol×K	676.89	Calculated Property
Cp,gas	650.42	J/mol×K	757.67	Calculated Property
Cp,gas	682.32	J/mol×K	838.44	Calculated Property
Cp,gas	708.27	J/mol×K	919.22	Calculated Property
Cp,gas	728.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013819; 0.0000633]	Pa×s	[380.83; 664.05]	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			-1.38121e+01
Coefficient B			2.75257e+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.			380.83
Temperature range, max.			664.05
η	0.0013819	Pa×s	380.83	Calculated Property
η	0.0007960	Pa×s	412.30	Calculated Property
η	0.0004958	Pa×s	443.77	Calculated Property
η	0.0003288	Pa×s	475.24	Calculated Property
η	0.0002295	Pa×s	506.70	Calculated Property
η	0.0001670	Pa×s	538.17	Calculated Property
η	0.0001259	Pa×s	569.64	Calculated Property
η	0.0000978	Pa×s	601.11	Calculated Property
η	0.0000778	Pa×s	632.58	Calculated Property
η	0.0000633	Pa×s	664.05	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 4-methoxyphenyl 3-methylbut-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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