Chemical Properties of 4 -methyl-«alpha»-pyrrolidinobutyrophenone-M (carboxy-oxo-) methyl

InChI

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

InChI Key

XSTBXKHJQWTRJY-UHFFFAOYSA-N

Formula

C16H19NO4

SMILES

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

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	0.7549		Relay (1.0) Calculated Property
ΔfG°	-209.20	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-620.19	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-2.52		Relay (1.0) Calculated Property
logPoct/wat	2.057		Crippen Calculated Property
McVol	222.240	ml/mol	McGowan Calculated Property
Pc	1669.95	kPa	Relay (1.0-beta) Calculated Property
Inp	[2280.00; 2280.00]
Inp	2280.00		NIST
Inp	2280.00		NIST
Tboil	644.57	K	Relay (1.0) Calculated Property
Tc	887.96	K	Relay (1.0) Calculated Property
Tfus	388.15	K	Relay (1.0) Calculated Property
Vc	0.795	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4 -methyl-«alpha»-pyrrolidinobutyrophenone-M (carboxy-oxo-) methyl.

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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