Chemical Properties of N-desmethyl-metaclazepam (CAS 86298-26-2)

InChI

InChI=1S/C17H16BrClN2O/c1-22-10-12-9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21-12/h2-8,12,21H,9-10H2,1H3

InChI Key

KFWTVKIBHPHOPT-UHFFFAOYSA-N

Formula

C17H16BrClN2O

SMILES

COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1

Molecular Weight¹

379.68

CAS

86298-26-2

• 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).
• 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
ΔfG°	446.95	kJ/mol	Joback Calculated Property
ΔfH°gas	138.38	kJ/mol	Joback Calculated Property
ΔfusH°	46.87	kJ/mol	Joback Calculated Property
ΔvapH°	87.38	kJ/mol	Joback Calculated Property
log10WS	-5.04		Crippen Calculated Property
logPoct/wat	4.380		Crippen Calculated Property
McVol	243.280	ml/mol	McGowan Calculated Property
Pc	2522.65	kPa	Joback Calculated Property
Inp	[2690.00; 2720.00]
Inp	2690.00		NIST
Inp	2720.00		NIST
Inp	2720.00		NIST
Tboil	904.34	K	Joback Calculated Property
Tc	1178.26	K	Joback Calculated Property
Tfus	684.45	K	Joback Calculated Property
Vc	0.913	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[694.76; 749.66]	J/mol×K	[904.34; 1178.26]
Cp,gas	694.76	J/mol×K	904.34	Joback Calculated Property
Cp,gas	708.18	J/mol×K	949.99	Joback Calculated Property
Cp,gas	719.84	J/mol×K	995.65	Joback Calculated Property
Cp,gas	729.77	J/mol×K	1041.30	Joback Calculated Property
Cp,gas	738.02	J/mol×K	1086.95	Joback Calculated Property
Cp,gas	744.63	J/mol×K	1132.61	Joback Calculated Property
Cp,gas	749.66	J/mol×K	1178.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to N-desmethyl-metaclazepam.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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