Chemical Properties of Perphenazine M (desalkyl-), acetylated

InChI

InChI=1S/C21H24ClN3OS/c1-16(26)24-13-11-23(12-14-24)9-4-10-25-18-5-2-3-6-20(18)27-21-8-7-17(22)15-19(21)25/h2-3,5-8,15H,4,9-14H2,1H3

InChI Key

KLNDQNASBQSBEA-UHFFFAOYSA-N

Formula

C21H24ClN3OS

SMILES

CC(=O)N1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1

Molecular Weight¹

401.95

• 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	0.7941		Relay (1.0) Calculated Property
ΔfG°	338.54	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	6.24	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	139.09	kJ/mol	Relay (1.0) Calculated Property
IE	7.59	eV	Relay (1.0) Calculated Property
log10WS	-4.30		Relay (1.0) Calculated Property
logPoct/wat	4.497		Crippen Calculated Property
McVol	297.610	ml/mol	McGowan Calculated Property
Pc	1459.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[3500.00; 3500.00]
Inp	3500.00		NIST
Inp	3500.00		NIST
Inp	3500.00		NIST
Inp	3500.00		NIST
Tboil	768.07	K	Relay (1.0) Calculated Property
Tc	1063.75	K	Relay (1.0) Calculated Property
Tfus	388.69	K	Relay (1.0) Calculated Property
Vc	1.055	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Perphenazine M (desalkyl-), 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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