Chemical Properties of 4-[2-(2-Oxo-pyrrolidin-1-yl)-propionyl]-benzoic acid ethyl ester

InChI

InChI=1S/C16H19NO4/c1-3-21-16(20)13-8-6-12(7-9-13)15(19)11(2)17-10-4-5-14(17)18/h6-9,11H,3-5,10H2,1-2H3

InChI Key

XJFDSJZWASBPAY-UHFFFAOYSA-N

Formula

C16H19NO4

SMILES

CCOC(=O)c1ccc(C(=O)C(C)N2CCCC2=O)cc1

Molecular Weight¹

289.33

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.7568		Relay (1.0) Calculated Property
ΔfG°	-236.92	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-649.07	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	97.04	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) Calculated Property
logPoct/wat	2.057		Crippen Calculated Property
McVol	222.240	ml/mol	McGowan Calculated Property
Pc	1626.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[2335.00; 2335.00]
Inp	2335.00		NIST
Inp	2335.00		NIST
Tboil	642.94	K	Relay (1.0) Calculated Property
Tc	885.01	K	Relay (1.0) Calculated Property
Tfus	379.08	K	Relay (1.0) Calculated Property
Vc	0.807	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-[2-(2-Oxo-pyrrolidin-1-yl)-propionyl]-benzoic acid ethyl 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
• McGowan Method
• NIST Webbook

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