Chemical Properties of Fumaric acid, di(3,3-dimethylbut-2-yl) ester

InChI

InChI=1S/C16H28O4/c1-11(15(3,4)5)19-13(17)9-10-14(18)20-12(2)16(6,7)8/h9-12H,1-8H3/b10-9+

InChI Key

KWLHKXVMTJVPQF-MDZDMXLPSA-N

Formula

C16H28O4

SMILES

CC(OC(=O)C=CC(=O)OC(C)C(C)(C)C)C(C)(C)C

Molecular Weight¹

284.39

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-948.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.26	kJ/mol	Joback Calculated Property
ΔvapH°	75.84	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.498		Crippen Calculated Property
McVol	246.880	ml/mol	McGowan Calculated Property
Inp	[1700.00; 1700.00]
Inp	1700.00		NIST
Inp	1700.00		NIST
Tfus	352.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[360.02; 834.43]	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			-2.73300e+01
Coefficient B			1.69776e+00
Coefficient C			-1.09120e-03
Coefficient D			2.55200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.02	J/mol×K	273.00	Calculated Property
Cp,gas	448.03	J/mol×K	353.78	Calculated Property
Cp,gas	525.32	J/mol×K	434.56	Calculated Property
Cp,gas	592.72	J/mol×K	515.33	Calculated Property
Cp,gas	651.03	J/mol×K	596.11	Calculated Property
Cp,gas	701.05	J/mol×K	676.89	Calculated Property
Cp,gas	743.59	J/mol×K	757.67	Calculated Property
Cp,gas	779.47	J/mol×K	838.44	Calculated Property
Cp,gas	809.48	J/mol×K	919.22	Calculated Property
Cp,gas	834.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0061711; 0.0000663]	Pa×s	[324.50; 612.28]	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			-1.47316e+01
Coefficient B			3.12940e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			324.50
Temperature range, max.			612.28
η	0.0061711	Pa×s	324.50	Calculated Property
η	0.0025982	Pa×s	356.48	Calculated Property
η	0.0012614	Pa×s	388.45	Calculated Property
η	0.0006835	Pa×s	420.43	Calculated Property
η	0.0004039	Pa×s	452.40	Calculated Property
η	0.0002558	Pa×s	484.38	Calculated Property
η	0.0001715	Pa×s	516.36	Calculated Property
η	0.0001204	Pa×s	548.33	Calculated Property
η	0.0000879	Pa×s	580.31	Calculated Property
η	0.0000663	Pa×s	612.28	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, di(3,3-dimethylbut-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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