Chemical Properties of 11-Oxotetrahydro-rhombifoline

InChI

InChI=1S/C14H20N2O2/c1-2-6-15-8-10-7-11(14(15)18)9-16-12(10)4-3-5-13(16)17/h2,10-12H,1,3-9H2

InChI Key

LEIDJOZUXHDZKJ-UHFFFAOYSA-N

Formula

C14H20N2O2

SMILES

C=CCN1CC2CC(CN3C(=O)CCCC23)C1=O

Molecular Weight¹

248.32

• 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	0.5185		Relay (1.0) Calculated Property
ΔfG°	105.01	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-312.76	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	93.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-1.22		Relay (1.0) Calculated Property
logPoct/wat	1.032		Crippen Calculated Property
McVol	194.340	ml/mol	McGowan Calculated Property
Pc	1893.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[2451.00; 2451.00]
Inp	2451.00		NIST
Inp	2451.00		NIST
Tboil	652.03	K	Relay (1.0) Calculated Property
Tc	914.16	K	Relay (1.0) Calculated Property
Tfus	363.46	K	Relay (1.0) Calculated Property
Vc	0.684	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 11-Oxotetrahydro-rhombifoline.

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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