Chemical Properties of 4'-Ethoxycarbonyl-«alpha»-pyrrolidinohexanophene

InChI

InChI=1S/C19H27NO3/c1-3-5-8-17(20-13-6-7-14-20)18(21)15-9-11-16(12-10-15)19(22)23-4-2/h9-12,17H,3-8,13-14H2,1-2H3

InChI Key

FDNPZAZPXFGMPZ-UHFFFAOYSA-N

Formula

C19H27NO3

SMILES

CCCCC(C(=O)c1ccc(C(=O)OCC)cc1)N1CCCC1

Molecular Weight¹

317.42

Other Names

• R,S-4'-methyl-«alpha»-pyrrolidinohexanophenone-M (carboxy-), ethylated

• 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	0.8124		Relay (1.0) Calculated Property
ΔfG°	-109.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-539.34	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.86	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	3.701		Crippen Calculated Property
McVol	262.940	ml/mol	McGowan Calculated Property
Pc	1279.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[2335.00; 2335.00]
Inp	2335.00		NIST
Inp	2335.00		NIST
Tboil	645.12	K	Relay (1.0) Calculated Property
Tc	859.09	K	Relay (1.0) Calculated Property
Tfus	347.54	K	Relay (1.0) Calculated Property
Vc	0.953	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4'-Ethoxycarbonyl-«alpha»-pyrrolidinohexanophene.

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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