Chemical Properties of N-Carboxymethylangustifoline

InChI

InChI=1S/C16H24N2O3/c1-3-4-14-13-7-11(10-18(14)16(20)21-2)9-17-6-5-12(19)8-15(13)17/h3,11,13-15H,1,4-10H2,2H3

InChI Key

FTIGDSROWFQFHW-UHFFFAOYSA-N

Formula

C16H24N2O3

SMILES

C=CCC1C2CC(CN3CCC(=O)CC23)CN1C(=O)OC

Molecular Weight¹

292.37

• 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	0.5668		Relay (1.0) Calculated Property
ΔfG°	53.27	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-528.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-1.03		Relay (1.0) Calculated Property
logPoct/wat	1.683		Crippen Calculated Property
McVol	228.390	ml/mol	McGowan Calculated Property
Pc	1472.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[2265.00; 2265.00]
Inp	2265.00		NIST
Inp	2265.00		NIST
Tboil	650.25	K	Relay (1.0) Calculated Property
Tc	890.68	K	Relay (1.0) Calculated Property
Tfus	418.90	K	Relay (1.0) Calculated Property
Vc	0.786	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Carboxymethylangustifoline.

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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