Chemical Properties of 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, decahydro- (CAS 18161-94-9)

InChI

InChI=1S/C11H18N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h8-10,12H,1-7H2

InChI Key

KWVYCGMBGRYVQH-UHFFFAOYSA-N

Formula

C11H18N2O

SMILES

O=C1CCCC2C3CNCC(C3)CN12

Molecular Weight¹

194.27

CAS

18161-94-9

Other Names

• Cytisine, tetrahydro-
• Tetrahydrocytisine

• 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	0.4833		Relay (... Calculated Property
ΔfG°	107.86	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-268.45	kJ/mol	Relay (... Calculated Property
ΔvapH°	90.12	kJ/mol	Relay (... Calculated Property
IE	7.77	eV	Relay (... Calculated Property
log10WS	-0.54		Relay (... Calculated Property
logPoct/wat	0.607		Crippen Calculated Property
McVol	154.800	ml/mol	McGowan Calculated Property
Pc	2597.51	kPa	Relay (... Calculated Property ⚠️
Inp	[1843.00; 1844.00]
Inp	1844.00		NIST
Inp	1843.00		NIST
Inp	1844.00		NIST
Inp	1843.00		NIST
Tboil	612.15	K	Relay (... Calculated Property
Tc	869.96	K	Relay (... Calculated Property
Tfus	453.24	K	Relay (... Calculated Property
Vc	0.552	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, decahydro-.

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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