Chemical Properties of 2-Acetyl-1,2,3,4,9,13b-hexahydro-2,4a-diaza-tribenzo[a,c,E]cycloheptene (CAS 77117-76-1)

InChI

InChI=1S/C19H20N2O/c1-14(22)20-10-11-21-18-9-5-3-7-16(18)12-15-6-2-4-8-17(15)19(21)13-20/h2-9,19H,10-13H2,1H3

InChI Key

KLGVRKZVHNSAFM-UHFFFAOYSA-N

Formula

C19H20N2O

SMILES

CC(=O)N1CCN2c3ccccc3Cc3ccccc3C2C1

Molecular Weight¹

292.37

CAS

77117-76-1

Other Names

• Mianserin M(Nor), acetylated

• 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	0.6084		Relay (1.0) Calculated Property
ΔfG°	341.24	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	83.37	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	117.02	kJ/mol	Relay (1.0) Calculated Property
IE	7.78	eV	Relay (1.0) Calculated Property
log10WS	-3.07		Relay (1.0) Calculated Property
logPoct/wat	3.001		Crippen Calculated Property
McVol	230.860	ml/mol	McGowan Calculated Property
Pc	2128.61	kPa	Relay (1.0-beta) Calculated Property
Inp	[2595.00; 2595.00]
Inp	2595.00		NIST
Inp	2595.00		NIST
Tboil	709.87	K	Relay (1.0) Calculated Property
Tc	1014.46	K	Relay (1.0) Calculated Property
Tfus	422.56	K	Relay (1.0) Calculated Property
Vc	0.827	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Acetyl-1,2,3,4,9,13b-hexahydro-2,4a-diaza-tribenzo[a,c,E]cycloheptene.

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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