Chemical Properties of 1-Aminocyclopentanecarboxylic acid, N-(benzyloxycarbonyl)-, heptyl ester

InChI

InChI=1S/C21H31NO4/c1-2-3-4-5-11-16-25-19(23)21(14-9-10-15-21)22-20(24)26-17-18-12-7-6-8-13-18/h6-8,12-13H,2-5,9-11,14-17H2,1H3,(H,22,24)

InChI Key

MVWADUBESNPWLE-UHFFFAOYSA-N

Formula

C21H31NO4

SMILES

CCCCCCCOC(=O)C1(N=C(O)OCc2ccccc2)CCCC1

Molecular Weight¹

361.48

• 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	1.0568		Relay (1.0) Calculated Property
ΔfG°	-144.66	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-772.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.70	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	4.944		Crippen Calculated Property
McVol	296.990	ml/mol	McGowan Calculated Property
Pc	1416.50	kPa	Joback Calculated Property
Inp	[2655.00; 2655.00]
Inp	2655.00		NIST
Inp	2655.00		NIST
Tboil	654.28	K	Relay (1.0) Calculated Property
Tc	905.38	K	Relay (1.0) Calculated Property
Tfus	351.82	K	Relay (1.0) Calculated Property
Vc	1.068	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-Aminocyclopentanecarboxylic acid, N-(benzyloxycarbonyl)-, heptyl 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
• Joback Method
• McGowan Method
• NIST Webbook

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