Chemical Properties of Histapyrrodine M (oxo)

InChI

InChI=1S/C19H22N2O/c22-19(20-13-7-8-14-20)16-21(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2

InChI Key

KOUAOKSOPBEEPX-UHFFFAOYSA-N

Formula

C19H22N2O

SMILES

O=C(CN(Cc1ccccc1)c1ccccc1)N1CCCC1

Molecular Weight¹

294.39

• 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	0.6862		Relay (1.0) Calculated Property
ΔfG°	362.11	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	37.88	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	102.44	kJ/mol	Relay (1.0) Calculated Property
IE	7.73	eV	Relay (1.0) Calculated Property
log10WS	-3.09		Relay (1.0) Calculated Property
logPoct/wat	3.316		Crippen Calculated Property
McVol	241.720	ml/mol	McGowan Calculated Property
Pc	1859.60	kPa	Relay (1.0-beta) Calculated Property
Inp	[2570.00; 2570.00]
Inp	2570.00		NIST
Inp	2570.00		NIST
Tboil	673.78	K	Relay (1.0) Calculated Property
Tc	955.99	K	Relay (1.0) Calculated Property
Tfus	352.69	K	Relay (1.0) Calculated Property
Vc	0.874	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Histapyrrodine M (oxo).

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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