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

InChI

InChI=1S/C22H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h15-16H,2,4-14,17-19H2,1,3H3/b16-15+

InChI Key

CHDVQAZTHZAICP-FOCLMDBBSA-N

Formula

C22H38O4

SMILES

C=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCC

Molecular Weight¹

366.54

• 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	1.0432		Relay (1.0) Calculated Property
ΔfH°gas	-930.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.92	kJ/mol	Joback Calculated Property
ΔvapH°	112.78	kJ/mol	Relay (1.0) Calculated Property
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	-6.83		Relay (1.0) Calculated Property
logPoct/wat	5.906		Crippen Calculated Property
McVol	327.120	ml/mol	McGowan Calculated Property
Pc	1014.89	kPa	Joback Calculated Property
Inp	[2571.00; 2571.00]
Inp	2571.00		NIST
Inp	2571.00		NIST
Tboil	642.83	K	Relay (1.0) Calculated Property
Tc	802.73	K	Relay (1.0) Calculated Property
Tfus	294.61	K	Relay (1.0) Calculated Property
Vc	1.215	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	[1037.46; 1130.36]	J/mol×K	[856.06; 1049.32]
Cp,gas	1037.46	J/mol×K	856.06	Joback Calculated Property
Cp,gas	1055.50	J/mol×K	888.27	Joback Calculated Property
Cp,gas	1072.47	J/mol×K	920.48	Joback Calculated Property
Cp,gas	1088.40	J/mol×K	952.69	Joback Calculated Property
Cp,gas	1103.33	J/mol×K	984.90	Joback Calculated Property
Cp,gas	1117.31	J/mol×K	1017.11	Joback Calculated Property
Cp,gas	1130.36	J/mol×K	1049.32	Joback Calculated Property

Similar Compounds

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

Sources

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

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