Chemical Properties of Clomipramine N(HO), acetylated, isomer # 1

InChI

InChI=1S/C21H25ClN2O2/c1-15(25)26-20-7-4-6-17-9-8-16-10-11-18(22)14-19(16)24(21(17)20)13-5-12-23(2)3/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3

InChI Key

DJAMHNZZGJVDEU-UHFFFAOYSA-N

Formula

C21H25ClN2O2

SMILES

CC(=O)Oc1cccc2c1N(CCCN(C)C)c1cc(Cl)ccc1CC2

Molecular Weight¹

372.89

• 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	0.8630		Relay (1.0) Calculated Property
ΔfG°	125.57	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-249.45	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	120.68	kJ/mol	Relay (1.0) Calculated Property
IE	7.16	eV	Relay (1.0) Calculated Property
log10WS	-4.86		Relay (1.0) Calculated Property
logPoct/wat	4.454		Crippen Calculated Property
McVol	288.010	ml/mol	McGowan Calculated Property
Pc	1400.28	kPa	Relay (1.0-beta) Calculated Property
Inp	[2806.00; 2806.00]
Inp	2806.00		NIST
Inp	2806.00		NIST
Tboil	714.83	K	Relay (1.0) Calculated Property
Tc	979.34	K	Relay (1.0) Calculated Property
Tfus	400.93	K	Relay (1.0) Calculated Property
Vc	1.033	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Clomipramine N(HO), acetylated, isomer # 1.

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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