Chemical Properties of Glutaric acid, but-3-yn-2-yl 3-phenoxybenzyl ester

InChI

InChI=1S/C22H22O5/c1-3-17(2)26-22(24)14-8-13-21(23)25-16-18-9-7-12-20(15-18)27-19-10-5-4-6-11-19/h1,4-7,9-12,15,17H,8,13-14,16H2,2H3

InChI Key

BDDZTMKACAOCIR-UHFFFAOYSA-N

Formula

C22H22O5

SMILES

C#CC(C)OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1

Molecular Weight¹

366.41

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.81	kJ/mol	Joback Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	4.257		Crippen Calculated Property
McVol	285.470	ml/mol	McGowan Calculated Property
Inp	[2735.00; 2735.00]
Inp	2735.00		NIST
Inp	2735.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[396.80; 891.81]	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			1.77940e+01
Coefficient B			1.61572e+00
Coefficient C			-8.67290e-04
Coefficient D			1.25590e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	396.80	J/mol×K	273.00	Calculated Property
Cp,gas	486.41	J/mol×K	353.78	Calculated Property
Cp,gas	566.44	J/mol×K	434.56	Calculated Property
Cp,gas	637.29	J/mol×K	515.33	Calculated Property
Cp,gas	699.36	J/mol×K	596.11	Calculated Property
Cp,gas	753.03	J/mol×K	676.89	Calculated Property
Cp,gas	798.72	J/mol×K	757.67	Calculated Property
Cp,gas	836.81	J/mol×K	838.44	Calculated Property
Cp,gas	867.71	J/mol×K	919.22	Calculated Property
Cp,gas	891.81	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, but-3-yn-2-yl 3-phenoxybenzyl 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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