Chemical Properties of Fumaric acid, isohexyl 4-methylpent-2-yl ester

InChI

InChI=1S/C16H28O4/c1-12(2)7-6-10-19-15(17)8-9-16(18)20-14(5)11-13(3)4/h8-9,12-14H,6-7,10-11H2,1-5H3/b9-8+

InChI Key

ZKBKQAWZYHAPAR-CMDGGOBGSA-N

Formula

C16H28O4

SMILES

CC(C)CCCOC(=O)/C=C/C(=O)OC(C)CC(C)C

Molecular Weight¹

284.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[362.63; 832.03]	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			1.99340e+01
Coefficient B			1.45200e+00
Coefficient C			-7.50800e-04
Coefficient D			1.10900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	362.63	J/mol×K	273.00	Calculated Property
Cp,gas	444.56	J/mol×K	353.78	Calculated Property
Cp,gas	518.23	J/mol×K	434.56	Calculated Property
Cp,gas	583.99	J/mol×K	515.33	Calculated Property
Cp,gas	642.18	J/mol×K	596.11	Calculated Property
Cp,gas	693.17	J/mol×K	676.89	Calculated Property
Cp,gas	737.30	J/mol×K	757.67	Calculated Property
Cp,gas	774.92	J/mol×K	838.44	Calculated Property
Cp,gas	806.38	J/mol×K	919.22	Calculated Property
Cp,gas	832.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0068687; 0.0000849]	Pa×s	[304.66; 607.30]	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			-1.37976e+01
Coefficient B			2.68614e+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.			304.66
Temperature range, max.			607.30
η	0.0068687	Pa×s	304.66	Calculated Property
η	0.0028592	Pa×s	338.29	Calculated Property
η	0.0013946	Pa×s	371.91	Calculated Property
η	0.0007662	Pa×s	405.54	Calculated Property
η	0.0004614	Pa×s	439.17	Calculated Property
η	0.0002987	Pa×s	472.79	Calculated Property
η	0.0002048	Pa×s	506.42	Calculated Property
η	0.0001472	Pa×s	540.05	Calculated Property
η	0.0001100	Pa×s	573.67	Calculated Property
η	0.0000849	Pa×s	607.30	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isohexyl 4-methylpent-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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