Chemical Properties of Isonipecotic acid, n-butoxycarbonyl-, decyl ester

InChI

InChI=1S/C21H39NO4/c1-3-5-7-8-9-10-11-12-18-25-20(23)19-13-15-22(16-14-19)21(24)26-17-6-4-2/h19H,3-18H2,1-2H3

InChI Key

NBAFJKRIULCWJS-UHFFFAOYSA-N

Formula

C21H39NO4

SMILES

CCCCCCCCCCOC(=O)C1CCN(C(=O)OCCCC)CC1

Molecular Weight¹

369.54

• 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	1.0119		Relay (... Calculated Property
ΔfG°	-231.78	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-991.85	kJ/mol	Relay (... Calculated Property
ΔvapH°	107.42	kJ/mol	Relay (... Calculated Property
IE	9.06	eV	Relay (... Calculated Property
log10WS	-4.75		Relay (... Calculated Property
logPoct/wat	5.319		Crippen Calculated Property
McVol	320.750	ml/mol	McGowan Calculated Property
Pc	1021.46	kPa	Relay (... Calculated Property ⚠️
Inp	[2674.00; 2674.00]
Inp	2674.00		NIST
Inp	2674.00		NIST
Tboil	652.58	K	Relay (... Calculated Property
Tc	852.89	K	Relay (... Calculated Property
Tfus	288.68	K	Relay (... Calculated Property
Vc	1.207	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Isonipecotic acid, n-butoxycarbonyl-, decyl 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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