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

InChI

InChI=1S/C13H22O4/c1-9(2)8-16-12(14)6-7-13(15)17-11(5)10(3)4/h6-7,9-11H,8H2,1-5H3/b7-6+

InChI Key

ZHEDLCBRFSJDCE-VOTSOKGWSA-N

Formula

C13H22O4

SMILES

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

Molecular Weight¹

242.31

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[298.99; 677.26]	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			2.26610e+01
Coefficient B			1.16700e+00
Coefficient C			-5.87600e-04
Coefficient D			7.52000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	298.99	J/mol×K	273.00	Calculated Property
Cp,gas	365.31	J/mol×K	353.78	Calculated Property
Cp,gas	425.00	J/mol×K	434.56	Calculated Property
Cp,gas	478.30	J/mol×K	515.33	Calculated Property
Cp,gas	525.45	J/mol×K	596.11	Calculated Property
Cp,gas	566.69	J/mol×K	676.89	Calculated Property
Cp,gas	602.25	J/mol×K	757.67	Calculated Property
Cp,gas	632.37	J/mol×K	838.44	Calculated Property
Cp,gas	657.30	J/mol×K	919.22	Calculated Property
Cp,gas	677.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0112627; 0.0001134]	Pa×s	[270.85; 562.07]	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			-1.33608e+01
Coefficient B			2.40366e+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.			270.85
Temperature range, max.			562.07
η	0.0112627	Pa×s	270.85	Calculated Property
η	0.0043686	Pa×s	303.21	Calculated Property
η	0.0020340	Pa×s	335.56	Calculated Property
η	0.0010833	Pa×s	367.92	Calculated Property
η	0.0006389	Pa×s	400.28	Calculated Property
η	0.0004077	Pa×s	432.64	Calculated Property
η	0.0002770	Pa×s	464.99	Calculated Property
η	0.0001979	Pa×s	497.35	Calculated Property
η	0.0001473	Pa×s	529.71	Calculated Property
η	0.0001134	Pa×s	562.07	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isobutyl 3-methylbut-2-yl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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