Chemical Properties of Fumaric acid, isobutyl 3-methylbut-3-enyl ester

InChI

InChI=1S/C13H20O4/c1-10(2)7-8-16-12(14)5-6-13(15)17-9-11(3)4/h5-6,11H,1,7-9H2,2-4H3/b6-5+

InChI Key

PJWIMMPQOALWST-AATRIKPKSA-N

Formula

C13H20O4

SMILES

C=C(C)CCOC(=O)C=CC(=O)OCC(C)C

Molecular Weight¹

240.30

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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

Property	Value	Unit	Source
ω	0.6869		Relay (1.0) Calculated Property
ΔfH°gas	-757.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.09	kJ/mol	Joback Calculated Property
ΔvapH°	72.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Relay (1.0) Calculated Property
logPoct/wat	2.251		Crippen Calculated Property
McVol	200.310	ml/mol	McGowan Calculated Property
Pc	1945.79	kPa	Joback Calculated Property
Inp	[1607.00; 1607.00]
Inp	1607.00		NIST
Inp	1607.00		NIST
Tboil	547.71	K	Relay (1.0) Calculated Property
Tc	702.66	K	Relay (1.0) Calculated Property
Tfus	258.31	K	Relay (1.0) Calculated Property
Vc	0.720	m3/kmol	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.52; 600.83]	J/mol×K	[649.70; 840.22]
Cp,gas	524.52	J/mol×K	649.70	Joback Calculated Property
Cp,gas	539.05	J/mol×K	681.45	Joback Calculated Property
Cp,gas	552.83	J/mol×K	713.21	Joback Calculated Property
Cp,gas	565.88	J/mol×K	744.96	Joback Calculated Property
Cp,gas	578.22	J/mol×K	776.71	Joback Calculated Property
Cp,gas	589.86	J/mol×K	808.47	Joback Calculated Property
Cp,gas	600.83	J/mol×K	840.22	Joback Calculated Property

Similar Compounds

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

Sources

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

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