Chemical Properties of 4-[(2-Pyrrolidin-1-yl)-1-butanoyl]benzoic acid, methyl ester

InChI

InChI=1S/C16H21NO3/c1-3-14(17-10-4-5-11-17)15(18)12-6-8-13(9-7-12)16(19)20-2/h6-9,14H,3-5,10-11H2,1-2H3

InChI Key

KZJAYAMSDYKHIW-UHFFFAOYSA-N

Formula

C16H21NO3

SMILES

CCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1

Molecular Weight¹

275.34

Other Names

• 4 -methyl-«alpha»-pyrrolidinobutyrophenone-M (carboxy-) methyl

• 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	0.7007		Relay (1.0) Calculated Property
ΔfG°	-101.48	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-463.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.98	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	-2.49		Relay (1.0) Calculated Property
logPoct/wat	2.530		Crippen Calculated Property
McVol	220.670	ml/mol	McGowan Calculated Property
Pc	1689.96	kPa	Relay (1.0-beta) Calculated Property
Inp	[2080.00; 2080.00]
Inp	2080.00		NIST
Inp	2080.00		NIST
Tboil	618.63	K	Relay (1.0) Calculated Property
Tc	842.51	K	Relay (1.0) Calculated Property
Tfus	384.11	K	Relay (1.0) Calculated Property
Vc	0.787	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-[(2-Pyrrolidin-1-yl)-1-butanoyl]benzoic acid, methyl 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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