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

InChI

InChI=1S/C17H30O4/c1-12(2)14(4)21-16(19)9-8-15(18)20-11-13(3)10-17(5,6)7/h8-9,12-14H,10-11H2,1-7H3/b9-8+

InChI Key

ULINRDVYPHZRRN-CMDGGOBGSA-N

Formula

C17H30O4

SMILES

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

Molecular Weight¹

298.42

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.74	kJ/mol	Joback Calculated Property
logPoct/wat	3.746		Crippen Calculated Property
McVol	260.970	ml/mol	McGowan Calculated Property
Inp	[1830.00; 1830.00]
Inp	1830.00		NIST
Inp	1830.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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	[382.38; 885.09]	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			-5.44800e+00
Coefficient B			1.67284e+00
Coefficient C			-9.77000e-04
Coefficient D			1.94700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.38	J/mol×K	273.00	Calculated Property
Cp,gas	472.71	J/mol×K	353.78	Calculated Property
Cp,gas	552.98	J/mol×K	434.56	Calculated Property
Cp,gas	623.81	J/mol×K	515.33	Calculated Property
Cp,gas	685.82	J/mol×K	596.11	Calculated Property
Cp,gas	739.62	J/mol×K	676.89	Calculated Property
Cp,gas	785.84	J/mol×K	757.67	Calculated Property
Cp,gas	825.07	J/mol×K	838.44	Calculated Property
Cp,gas	857.95	J/mol×K	919.22	Calculated Property
Cp,gas	885.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0067823; 0.0000642]	Pa×s	[318.35; 625.49]	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			-1.44825e+01
Coefficient B			3.02084e+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.			318.35
Temperature range, max.			625.49
η	0.0067823	Pa×s	318.35	Calculated Property
η	0.0027064	Pa×s	352.48	Calculated Property
η	0.0012701	Pa×s	386.60	Calculated Property
η	0.0006739	Pa×s	420.73	Calculated Property
η	0.0003932	Pa×s	454.86	Calculated Property
η	0.0002474	Pa×s	488.98	Calculated Property
η	0.0001653	Pa×s	523.11	Calculated Property
η	0.0001161	Pa×s	557.23	Calculated Property
η	0.0000849	Pa×s	591.36	Calculated Property
η	0.0000642	Pa×s	625.49	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl 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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