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

InChI

InChI=1S/C25H42O4/c1-4-6-8-10-11-12-13-14-15-16-18-22-28-24(26)20-21-25(27)29-23(3)19-17-9-7-5-2/h20-21,23H,4-15,17,19,22H2,1-3H3/b21-20-

InChI Key

QKQPEZIKBVGYQM-QZQOTICOSA-N

Formula

C25H42O4

SMILES

CCCCCCCCCCC#CCOC(=O)/C=C/C(=O)OC(C)CCCCCC

Molecular Weight¹

406.61

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	65.88	kJ/mol	Joback Calculated Property
logPoct/wat	6.522		Crippen Calculated Property
McVol	365.090	ml/mol	McGowan Calculated Property
Inp	[2805.00; 2805.00]
Inp	2805.00		NIST
Inp	2805.00		NIST
Tboil	633.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1200.29; 1293.25]	J/mol×K	[936.70; 1146.78]
Cp,gas	1200.29	J/mol×K	936.70	Joback Calculated Property
Cp,gas	1218.90	J/mol×K	971.71	Joback Calculated Property
Cp,gas	1236.20	J/mol×K	1006.73	Joback Calculated Property
Cp,gas	1252.24	J/mol×K	1041.74	Joback Calculated Property
Cp,gas	1267.06	J/mol×K	1076.76	Joback Calculated Property
Cp,gas	1280.72	J/mol×K	1111.77	Joback Calculated Property
Cp,gas	1293.25	J/mol×K	1146.78	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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