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

InChI

InChI=1S/C18H32O4/c1-8-15(13(2)3)22-17(20)10-9-16(19)21-12-14(4)11-18(5,6)7/h9-10,13-15H,8,11-12H2,1-7H3/b10-9+

InChI Key

WDSSORKNQLETJT-MDZDMXLPSA-N

Formula

C18H32O4

SMILES

CCC(OC(=O)/C=C/C(=O)OCC(C)CC(C)(C)C)C(C)C

Molecular Weight¹

312.45

• 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°	33.33	kJ/mol	Joback Calculated Property
logPoct/wat	4.136		Crippen Calculated Property
McVol	275.060	ml/mol	McGowan Calculated Property
Inp	[1903.00; 1903.00]
Inp	1903.00		NIST
Inp	1903.00		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	[403.60; 936.68]	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			-6.35700e+00
Coefficient B			1.76784e+00
Coefficient C			-1.03140e-03
Coefficient D			2.06600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	403.60	J/mol×K	273.00	Calculated Property
Cp,gas	499.12	J/mol×K	353.78	Calculated Property
Cp,gas	584.05	J/mol×K	434.56	Calculated Property
Cp,gas	659.04	J/mol×K	515.33	Calculated Property
Cp,gas	724.73	J/mol×K	596.11	Calculated Property
Cp,gas	781.78	J/mol×K	676.89	Calculated Property
Cp,gas	830.85	J/mol×K	757.67	Calculated Property
Cp,gas	872.59	J/mol×K	838.44	Calculated Property
Cp,gas	907.65	J/mol×K	919.22	Calculated Property
Cp,gas	936.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055984; 0.0000568]	Pa×s	[329.62; 640.92]	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			-1.46356e+01
Coefficient B			3.11500e+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.			329.62
Temperature range, max.			640.92
η	0.0055984	Pa×s	329.62	Calculated Property
η	0.0022818	Pa×s	364.21	Calculated Property
η	0.0010867	Pa×s	398.80	Calculated Property
η	0.0005826	Pa×s	433.39	Calculated Property
η	0.0003425	Pa×s	467.98	Calculated Property
η	0.0002166	Pa×s	502.57	Calculated Property
η	0.0001453	Pa×s	537.16	Calculated Property
η	0.0001023	Pa×s	571.74	Calculated Property
η	0.0000750	Pa×s	606.33	Calculated Property
η	0.0000568	Pa×s	640.92	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl 2-methylpent-3-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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