Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl 3-methylbut-2-en-1-yl ester

InChI

InChI=1S/C17H28O4/c1-13(2)9-10-20-15(18)7-8-16(19)21-12-14(3)11-17(4,5)6/h7-9,14H,10-12H2,1-6H3/b8-7+

InChI Key

CXDHWWCAHRQJTH-BQYQJAHWSA-N

Formula

C17H28O4

SMILES

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

Molecular Weight¹

296.40

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.7062		Relay (... Calculated Property
ΔfG°	-223.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-865.88	kJ/mol	Relay (... Calculated Property
ΔfusH°	33.52	kJ/mol	Joback Calculated Property
ΔvapH°	81.29	kJ/mol	Relay (... Calculated Property
IE	9.12	eV	Relay (... Calculated Property
log10WS	-5.08		Relay (... Calculated Property
logPoct/wat	3.667		Crippen Calculated Property
McVol	256.670	ml/mol	McGowan Calculated Property
Pc	1454.57	kPa	Joback Calculated Property
Inp	[1946.00; 1946.00]
Inp	1946.00		NIST
Inp	1946.00		NIST
Tboil	575.87	K	Relay (... Calculated Property
Tc	738.07	K	Relay (... Calculated Property
Tfus	288.53	K	Relay (... Calculated Property
Vc	0.897	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[745.40; 831.66]	J/mol×K	[745.47; 941.48]
Cp,gas	745.40	J/mol×K	745.47	Joback Calculated Property
Cp,gas	761.99	J/mol×K	778.14	Joback Calculated Property
Cp,gas	777.64	J/mol×K	810.81	Joback Calculated Property
Cp,gas	792.38	J/mol×K	843.47	Joback Calculated Property
Cp,gas	806.26	J/mol×K	876.14	Joback Calculated Property
Cp,gas	819.34	J/mol×K	908.81	Joback Calculated Property
Cp,gas	831.66	J/mol×K	941.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl 3-methylbut-2-en-1-yl ester.

Sources

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

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