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_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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7568		Relay (1.0) Calculated Property
ΔvapH°	98.46	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	1610.39	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	888.38	K	Relay (1.0) Calculated Property
Tfus	368.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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.

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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