Chemical Properties of 6,7,8,9,10,11-Hexahydro-5,11a-diaza -cycloocta[b]naphthalen-12-one

InChI

InChI=1S/C14H16N2O/c17-14-11-7-4-5-8-12(11)15-13-9-3-1-2-6-10-16(13)14/h4-5,7-8H,1-3,6,9-10H2

InChI Key

RJDGOLWDHKFBOF-UHFFFAOYSA-N

Formula

C14H16N2O

SMILES

O=c1c2ccccc2nc2n1CCCCCC2

Molecular Weight¹

228.29

• 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	0.5803		Relay (1.0) Calculated Property
ΔfG°	223.66	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-40.65	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	93.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-2.91		Relay (1.0) Calculated Property
logPoct/wat	2.513		Crippen Calculated Property
McVol	179.870	ml/mol	McGowan Calculated Property
Pc	2741.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[2181.00; 2181.00]
Inp	2181.00		NIST
Inp	2181.00		NIST
Tboil	666.25	K	Relay (1.0) Calculated Property
Tc	941.79	K	Relay (1.0) Calculated Property
Tfus	451.06	K	Relay (1.0) Calculated Property
Vc	0.658	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 6,7,8,9,10,11-Hexahydro-5,11a-diaza -cycloocta[b]naphthalen-12-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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