Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl tridec-2-yn-1-yl ester

InChI

InChI=1S/C25H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-19-28-23(26)17-18-24(27)29-21-22(2)20-25(3,4)5/h17-18,22H,6-14,19-21H2,1-5H3/b18-17+

InChI Key

CWADOIYWYINDGL-ISLYRVAYSA-N

Formula

C25H42O4

SMILES

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

Molecular Weight¹

406.60

• 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).
• 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
ΔfG°	-24.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-673.44	kJ/mol	Joback Calculated Property
ΔfusH°	58.47	kJ/mol	Joback Calculated Property
ΔvapH°	89.98	kJ/mol	Joback Calculated Property
log10WS	-7.18		Crippen Calculated Property
logPoct/wat	6.236		Crippen Calculated Property
McVol	365.090	ml/mol	McGowan Calculated Property
Pc	925.55	kPa	Joback Calculated Property
Inp	[2753.00; 2753.00]
Inp	2753.00		NIST
Inp	2753.00		NIST
Tboil	933.47	K	Joback Calculated Property
Tc	1143.55	K	Joback Calculated Property
Tfus	604.27	K	Joback Calculated Property
Vc	1.409	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1200.29; 1294.43]	J/mol×K	[933.47; 1143.55]
Cp,gas	1200.29	J/mol×K	933.47	Joback Calculated Property
Cp,gas	1218.81	J/mol×K	968.48	Joback Calculated Property
Cp,gas	1236.12	J/mol×K	1003.50	Joback Calculated Property
Cp,gas	1252.26	J/mol×K	1038.51	Joback Calculated Property
Cp,gas	1267.32	J/mol×K	1073.52	Joback Calculated Property
Cp,gas	1281.35	J/mol×K	1108.54	Joback Calculated Property
Cp,gas	1294.43	J/mol×K	1143.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl tridec-2-yn-1-yl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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