Chemical Properties of N-Methylammodendrine

InChI

InChI=1S/C13H22N2O/c1-11(16)15-9-5-6-12(10-15)13-7-3-4-8-14(13)2/h10,13H,3-9H2,1-2H3

InChI Key

SWGUPFWFYUMIGH-UHFFFAOYSA-N

Formula

C13H22N2O

SMILES

CC(=O)N1C=C(C2CCCCN2C)CCC1

Molecular Weight¹

222.33

• 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	0.4702		Relay (1.0) Calculated Property
ΔfG°	155.14	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-236.18	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.05	kJ/mol	Relay (1.0) Calculated Property
IE	7.84	eV	Relay (1.0) Calculated Property
log10WS	-0.58		Relay (1.0) Calculated Property
logPoct/wat	1.997		Crippen Calculated Property
McVol	189.540	ml/mol	McGowan Calculated Property
Pc	2155.20	kPa	Relay (1.0-beta) Calculated Property
Inp	[1835.00; 1840.00]
Inp	1835.00		NIST
Inp	1840.00		NIST
Inp	1835.00		NIST
Tboil	590.56	K	Relay (1.0) Calculated Property
Tc	819.20	K	Relay (1.0) Calculated Property
Tfus	347.31	K	Relay (1.0) Calculated Property
Vc	0.669	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Methylammodendrine.

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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