Chemical Properties of Glutaric acid, tridec-2-yn-1-yl 2-propylphenyl ester

InChI

InChI=1S/C27H40O4/c1-3-5-6-7-8-9-10-11-12-13-16-23-30-26(28)21-17-22-27(29)31-25-20-15-14-19-24(25)18-4-2/h14-15,19-20H,3-12,17-18,21-23H2,1-2H3

InChI Key

BIGJDFNFGWQNRK-UHFFFAOYSA-N

Formula

C27H40O4

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)Oc1ccccc1CCC

Molecular Weight¹

428.61

• 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°	71.20	kJ/mol	Joback Calculated Property
logPoct/wat	6.792		Crippen Calculated Property
McVol	373.810	ml/mol	McGowan Calculated Property
Inp	[3112.00; 3112.00]
Inp	3112.00		NIST
Inp	3112.00		NIST
Tboil	681.37	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[539.32; 1245.82]	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			2.71150e+01
Coefficient B			2.17104e+00
Coefficient C			-1.12782e-03
Coefficient D			1.75480e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	539.32	J/mol×K	273.00	Calculated Property
Cp,gas	661.79	J/mol×K	353.78	Calculated Property
Cp,gas	771.98	J/mol×K	434.56	Calculated Property
Cp,gas	870.43	J/mol×K	515.33	Calculated Property
Cp,gas	957.70	J/mol×K	596.11	Calculated Property
Cp,gas	1034.35	J/mol×K	676.89	Calculated Property
Cp,gas	1100.93	J/mol×K	757.67	Calculated Property
Cp,gas	1158.00	J/mol×K	838.44	Calculated Property
Cp,gas	1206.11	J/mol×K	919.22	Calculated Property
Cp,gas	1245.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, tridec-2-yn-1-yl 2-propylphenyl 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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