Chemical Properties of N-Carboxyethylangustifoline

InChI

InChI=1S/C17H26N2O3/c1-3-5-15-14-8-12(11-19(15)17(21)22-4-2)10-18-7-6-13(20)9-16(14)18/h3,12,14-16H,1,4-11H2,2H3

InChI Key

IKBYKUDNGCYJDC-UHFFFAOYSA-N

Formula

C17H26N2O3

SMILES

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

Molecular Weight¹

306.40

• 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	0.6013		Relay (1.0) Calculated Property
ΔfG°	36.42	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-563.49	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	108.82	kJ/mol	Relay (1.0) Calculated Property
IE	7.95	eV	Relay (1.0) Calculated Property
log10WS	-1.37		Relay (1.0) Calculated Property
logPoct/wat	2.073		Crippen Calculated Property
McVol	242.480	ml/mol	McGowan Calculated Property
Pc	1231.07	kPa	Relay (1.0-beta) Calculated Property
Inp	[2305.00; 2305.00]
Inp	2305.00		NIST
Inp	2305.00		NIST
Tboil	661.94	K	Relay (1.0) Calculated Property
Tc	894.45	K	Relay (1.0) Calculated Property
Tfus	406.35	K	Relay (1.0) Calculated Property
Vc	0.842	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Carboxyethylangustifoline.

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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