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_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°	-2.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-371.02	kJ/mol	Joback Calculated Property
ΔfusH°	46.64	kJ/mol	Joback Calculated Property
ΔvapH°	89.97	kJ/mol	Joback Calculated Property
log10WS	-5.38		Crippen Calculated Property
logPoct/wat	4.257		Crippen Calculated Property
McVol	285.470	ml/mol	McGowan Calculated Property
Pc	1663.26	kPa	Joback Calculated Property
Inp	[2735.00; 2735.00]
Inp	2735.00		NIST
Inp	2735.00		NIST
Tboil	925.78	K	Joback Calculated Property
Tc	1156.84	K	Joback Calculated Property
Tfus	601.58	K	Joback Calculated Property
Vc	1.073	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[866.89; 924.44]	J/mol×K	[925.78; 1156.84]
Cp,gas	866.89	J/mol×K	925.78	Joback Calculated Property
Cp,gas	879.86	J/mol×K	964.29	Joback Calculated Property
Cp,gas	891.43	J/mol×K	1002.80	Joback Calculated Property
Cp,gas	901.63	J/mol×K	1041.31	Joback Calculated Property
Cp,gas	910.51	J/mol×K	1079.82	Joback Calculated Property
Cp,gas	918.10	J/mol×K	1118.33	Joback Calculated Property
Cp,gas	924.44	J/mol×K	1156.84	Joback Calculated Property

Similar Compounds

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

Sources

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

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