Chemical Properties of Zotepine-M (nor-/bis-nor-) HYAC

InChI

InChI=1S/C16H11ClO3S/c1-9(18)20-12-3-5-15-10(6-12)7-14(19)13-8-11(17)2-4-16(13)21-15/h2-6,8H,7H2,1H3

InChI Key

QTSRSLWUVSULNG-UHFFFAOYSA-N

Formula

C16H11ClO3S

SMILES

CC(=O)Oc1ccc2c(c1)CC(=O)c1cc(Cl)ccc1S2

Molecular Weight¹

318.77

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.6596		Relay (1.0) Calculated Property
ΔfG°	10.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-337.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.94	kJ/mol	Joback Calculated Property
ΔvapH°	112.67	kJ/mol	Relay (1.0) Calculated Property
IE	7.72	eV	Relay (1.0) Calculated Property
log10WS	-6.01		Relay (1.0) Calculated Property
logPoct/wat	4.155		Crippen Calculated Property
McVol	215.520	ml/mol	McGowan Calculated Property
Pc	2627.15	kPa	Joback Calculated Property
Inp	[2440.00; 2440.00]
Inp	2440.00		NIST
Inp	2440.00		NIST
Tboil	708.72	K	Relay (1.0) Calculated Property
Tc	970.86	K	Relay (1.0) Calculated Property
Tfus	423.07	K	Relay (1.0) Calculated Property
Vc	0.753	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[581.43; 633.91]	J/mol×K	[879.54; 1149.86]
Cp,gas	581.43	J/mol×K	879.54	Joback Calculated Property
Cp,gas	593.11	J/mol×K	924.59	Joback Calculated Property
Cp,gas	603.54	J/mol×K	969.65	Joback Calculated Property
Cp,gas	612.79	J/mol×K	1014.70	Joback Calculated Property
Cp,gas	620.89	J/mol×K	1059.75	Joback Calculated Property
Cp,gas	627.91	J/mol×K	1104.80	Joback Calculated Property
Cp,gas	633.91	J/mol×K	1149.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Zotepine-M (nor-/bis-nor-) HYAC.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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