Chemical Properties of Etoperidone (CAS 57775-22-1)

InChI

InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

InChI Key

IZBNNCFOBMGTQX-UHFFFAOYSA-N

Formula

C19H28ClN5O

SMILES

CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CC

Molecular Weight¹

377.91

CAS

57775-22-1

Other Names

• 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one monohydrochloride

• 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	0.8985		Relay (... Calculated Property
ΔfG°	434.73	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-7.02	kJ/mol	Relay (... Calculated Property
ΔvapH°	131.71	kJ/mol	Relay (... Calculated Property
IE	8.06	eV	Relay (... Calculated Property
log10WS	-2.61		Relay (... Calculated Property
logPoct/wat	2.493		Crippen Calculated Property
McVol	292.500	ml/mol	McGowan Calculated Property
Pc	1197.59	kPa	Relay (... Calculated Property ⚠️
Inp	[3103.00; 3103.00]
Inp	3103.00		NIST
Inp	3103.00		NIST
Tboil	712.53	K	Relay (... Calculated Property
Tc	980.88	K	Relay (... Calculated Property
Tfus	371.28	K	Relay (... Calculated Property
Vc	1.087	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Etoperidone.

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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