Chemical Properties of 2,3,4,5,7,8,9,10,11,12-Decahydro-1H-6,12a-diaza-cyclohepta[4,5]benzo[1,2]cycloocten-13-one

InChI

InChI=1S/C15H22N2O/c18-15-12-8-4-3-5-9-13(12)16-14-10-6-1-2-7-11-17(14)15/h1-11H2

InChI Key

YHEHTWAPWNQGJY-UHFFFAOYSA-N

Formula

C15H22N2O

SMILES

O=c1c2c(nc3n1CCCCCC3)CCCCC2

Molecular Weight¹

246.35

• 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	0.6161		Relay (... Calculated Property
ΔfG°	179.83	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-189.14	kJ/mol	Relay (... Calculated Property
ΔvapH°	94.09	kJ/mol	Relay (... Calculated Property
IE	8.43	eV	Relay (... Calculated Property
log10WS	-2.84		Relay (... Calculated Property
logPoct/wat	2.629		Crippen Calculated Property
McVol	202.560	ml/mol	McGowan Calculated Property
Pc	2207.23	kPa	Relay (... Calculated Property ⚠️
Inp	[2243.00; 2300.00]
Inp	2243.00		NIST
Inp	2300.00		NIST
Tboil	667.07	K	Relay (... Calculated Property
Tc	934.78	K	Relay (... Calculated Property
Tfus	482.97	K	Relay (... Calculated Property
Vc	0.746	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2,3,4,5,7,8,9,10,11,12-Decahydro-1H-6,12a-diaza-cyclohepta[4,5]benzo[1,2]cycloocten-13-one.

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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