Chemical Properties of N-acetylcytisine

InChI

InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3

InChI Key

WCRIKJOQMRFVPX-UHFFFAOYSA-N

Formula

C13H16N2O2

SMILES

CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2

Molecular Weight¹

232.28

Other Names

• N-Acetylytisine

• 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	0.5826		Relay (1.0) Calculated Property
ΔfG°	106.90	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-283.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-0.84		Relay (1.0) Calculated Property
logPoct/wat	0.814		Crippen Calculated Property
McVol	175.950	ml/mol	McGowan Calculated Property
Pc	2735.40	kPa	Relay (1.0-beta) Calculated Property
Inp	[2320.00; 2344.00]
Inp	2320.00		NIST
Inp	2340.00		NIST
Inp	2340.00		NIST
Inp	2323.00		NIST
Inp	2335.00		NIST
Inp	2344.00		NIST
Inp	2325.00		NIST
Inp	2320.00		NIST
Inp	2325.00		NIST
Inp	2325.00		NIST
Inp	2320.00		NIST
Tboil	635.57	K	Relay (1.0) Calculated Property
Tc	904.19	K	Relay (1.0) Calculated Property
Tfus	379.06	K	Relay (1.0) Calculated Property
Vc	0.645	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-acetylcytisine.

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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