Chemical Properties of Glutaric acid, but-3-yn-2-yl 4-chlorobenzyl ester

InChI

InChI=1S/C16H17ClO4/c1-3-12(2)21-16(19)6-4-5-15(18)20-11-13-7-9-14(17)10-8-13/h1,7-10,12H,4-6,11H2,2H3

InChI Key

YIZRZEGAZRSTFD-UHFFFAOYSA-N

Formula

C16H17ClO4

SMILES

C#CC(C)OC(=O)CCCC(=O)OCc1ccc(Cl)cc1

Molecular Weight¹

308.76

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7024		Relay (1.0) Calculated Property
ΔfG°	-72.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-521.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.07	kJ/mol	Joback Calculated Property
ΔvapH°	95.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	3.118		Crippen Calculated Property
McVol	231.060	ml/mol	McGowan Calculated Property
Pc	2016.32	kPa	Joback Calculated Property
Inp	[2174.00; 2174.00]
Inp	2174.00		NIST
Inp	2174.00		NIST
Tboil	625.44	K	Relay (1.0) Calculated Property
Tc	817.86	K	Relay (1.0) Calculated Property
Tfus	323.57	K	Relay (1.0) Calculated Property
Vc	0.814	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[623.43; 688.32]	J/mol×K	[776.83; 995.13]
Cp,gas	623.43	J/mol×K	776.83	Joback Calculated Property
Cp,gas	636.68	J/mol×K	813.21	Joback Calculated Property
Cp,gas	648.92	J/mol×K	849.60	Joback Calculated Property
Cp,gas	660.18	J/mol×K	885.98	Joback Calculated Property
Cp,gas	670.48	J/mol×K	922.36	Joback Calculated Property
Cp,gas	679.86	J/mol×K	958.75	Joback Calculated Property
Cp,gas	688.32	J/mol×K	995.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, but-3-yn-2-yl 4-chlorobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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