Chemical Properties of Fumaric acid, 3,4-dimethoxyphenyl isobutyl ester

InChI

InChI=1S/C16H20O6/c1-11(2)10-21-15(17)7-8-16(18)22-12-5-6-13(19-3)14(9-12)20-4/h5-9,11H,10H2,1-4H3/b8-7+

InChI Key

IBYMUVVMUQFVHS-BQYQJAHWSA-N

Formula

C16H20O6

SMILES

COc1ccc(OC(=O)C=CC(=O)OCC(C)C)cc1OC

Molecular Weight¹

308.33

• 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_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, 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	[341.91; 743.35]	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			6.89910e+01
Coefficient B			1.11588e+00
Coefficient C			-4.19520e-04
Coefficient D			-2.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	341.91	J/mol×K	273.00	Calculated Property
Cp,gas	410.28	J/mol×K	353.78	Calculated Property
Cp,gas	472.88	J/mol×K	434.56	Calculated Property
Cp,gas	529.62	J/mol×K	515.33	Calculated Property
Cp,gas	580.44	J/mol×K	596.11	Calculated Property
Cp,gas	625.28	J/mol×K	676.89	Calculated Property
Cp,gas	664.06	J/mol×K	757.67	Calculated Property
Cp,gas	696.71	J/mol×K	838.44	Calculated Property
Cp,gas	723.16	J/mol×K	919.22	Calculated Property
Cp,gas	743.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005829; 0.0000540]	Pa×s	[430.58; 681.04]	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			-1.39168e+01
Coefficient B			2.78558e+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.			430.58
Temperature range, max.			681.04
η	0.0005829	Pa×s	430.58	Calculated Property
η	0.0003936	Pa×s	458.41	Calculated Property
η	0.0002780	Pa×s	486.24	Calculated Property
η	0.0002039	Pa×s	514.07	Calculated Property
η	0.0001543	Pa×s	541.90	Calculated Property
η	0.0001201	Pa×s	569.72	Calculated Property
η	0.0000956	Pa×s	597.55	Calculated Property
η	0.0000777	Pa×s	625.38	Calculated Property
η	0.0000643	Pa×s	653.21	Calculated Property
η	0.0000540	Pa×s	681.04	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 3,4-dimethoxyphenyl isobutyl 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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