Chemical Properties of Glutaric acid, 3-methylbut-2-yl non-5-yn-3-yl ester

InChI

InChI=1S/C19H32O4/c1-6-8-9-10-12-17(7-2)23-19(21)14-11-13-18(20)22-16(5)15(3)4/h15-17H,6-8,11-14H2,1-5H3

InChI Key

AXDIBNRXVKBTRY-UHFFFAOYSA-N

Formula

C19H32O4

SMILES

CCCC#CCC(CC)OC(=O)CCCC(=O)OC(C)C(C)C

Molecular Weight¹

324.46

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-812.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.26	kJ/mol	Joback Calculated Property
ΔvapH°	89.67	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.260		Crippen Calculated Property
McVol	284.850	ml/mol	McGowan Calculated Property
Inp	[2060.00; 2060.00]
Inp	2060.00		NIST
Inp	2060.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[423.38; 956.27]	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			4.89470e+01
Coefficient B			1.56720e+00
Coefficient C			-7.38060e-04
Coefficient D			7.81800e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	423.38	J/mol×K	273.00	Calculated Property
Cp,gas	514.47	J/mol×K	353.78	Calculated Property
Cp,gas	597.02	J/mol×K	434.56	Calculated Property
Cp,gas	671.27	J/mol×K	515.33	Calculated Property
Cp,gas	737.46	J/mol×K	596.11	Calculated Property
Cp,gas	795.85	J/mol×K	676.89	Calculated Property
Cp,gas	846.68	J/mol×K	757.67	Calculated Property
Cp,gas	890.19	J/mol×K	838.44	Calculated Property
Cp,gas	926.64	J/mol×K	919.22	Calculated Property
Cp,gas	956.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3-methylbut-2-yl non-5-yn-3-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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