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

InChI

InChI=1S/C25H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-24(26)18-19-25(27)29-22-20-23(2)3/h18-19H,2,4-17,20-22H2,1,3H3/b19-18+

InChI Key

GQHTXJIFMBTDTO-VHEBQXMUSA-N

Formula

C25H44O4

SMILES

C=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCC

Molecular Weight¹

408.62

• 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	1.1484		Relay (1.0) Calculated Property
ΔfH°gas	-993.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.86	kJ/mol	Joback Calculated Property
ΔvapH°	126.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.77	eV	Relay (1.0) Calculated Property
log10WS	-7.75		Relay (1.0) Calculated Property
logPoct/wat	7.076		Crippen Calculated Property
McVol	369.390	ml/mol	McGowan Calculated Property
Pc	812.14	kPa	Joback Calculated Property
Inp	[2855.00; 2855.00]
Inp	2855.00		NIST
Inp	2855.00		NIST
Tboil	663.18	K	Relay (1.0) Calculated Property
Tc	828.79	K	Relay (1.0) Calculated Property
Tfus	295.16	K	Relay (1.0) Calculated Property
Vc	1.382	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[544.84; 1265.96]	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			1.41170e+01
Coefficient B			2.26914e+00
Coefficient C			-1.25600e-03
Coefficient D			2.38700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	544.84	J/mol×K	273.00	Calculated Property
Cp,gas	670.26	J/mol×K	353.78	Calculated Property
Cp,gas	782.59	J/mol×K	434.56	Calculated Property
Cp,gas	882.59	J/mol×K	515.33	Calculated Property
Cp,gas	971.02	J/mol×K	596.11	Calculated Property
Cp,gas	1048.63	J/mol×K	676.89	Calculated Property
Cp,gas	1116.17	J/mol×K	757.67	Calculated Property
Cp,gas	1174.40	J/mol×K	838.44	Calculated Property
Cp,gas	1224.08	J/mol×K	919.22	Calculated Property
Cp,gas	1265.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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