Chemical Properties of Histapyrrodine M (N-desphenyl-oxo), acetylated

InChI

InChI=1S/C15H20N2O2/c1-13(18)17(11-14-7-3-2-4-8-14)12-15(19)16-9-5-6-10-16/h2-4,7-8H,5-6,9-12H2,1H3

InChI Key

WCBMPKHDDLDDEO-UHFFFAOYSA-N

Formula

C15H20N2O2

SMILES

CC(=O)N(CC(=O)N1CCCC1)Cc1ccccc1

Molecular Weight¹

260.33

• 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	0.6524		Relay (1.0) Calculated Property
ΔfG°	136.47	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-276.09	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	91.17	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-1.10		Relay (1.0) Calculated Property
logPoct/wat	1.658		Crippen Calculated Property
McVol	210.690	ml/mol	McGowan Calculated Property
Pc	1976.49	kPa	Relay (1.0-beta) Calculated Property
Inp	[2260.00; 2260.00]
Inp	2260.00		NIST
Inp	2260.00		NIST
Tboil	630.86	K	Relay (1.0) Calculated Property
Tc	874.57	K	Relay (1.0) Calculated Property
Tfus	349.65	K	Relay (1.0) Calculated Property
Vc	0.767	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Histapyrrodine M (N-desphenyl-oxo), acetylated.

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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