Chemical Properties of Dosulepin-M (HO-) isomer-2 AC

InChI

InChI=1S/C21H23NO2S/c1-15(23)24-17-10-11-21-20(13-17)19(9-6-12-22(2)3)18-8-5-4-7-16(18)14-25-21/h4-5,7-11,13H,6,12,14H2,1-3H3/b19-9-

InChI Key

BTXYPYZNXYDAPP-OCKHKDLRSA-N

Formula

C21H23NO2S

SMILES

CC(=O)Oc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1CS2

Molecular Weight¹

353.48

• 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°	352.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-0.96	kJ/mol	Joback Calculated Property
ΔfusH°	43.91	kJ/mol	Joback Calculated Property
ΔvapH°	86.90	kJ/mol	Joback Calculated Property
log10WS	-5.67		Crippen Calculated Property
logPoct/wat	4.601		Crippen Calculated Property
McVol	277.840	ml/mol	McGowan Calculated Property
Pc	1755.07	kPa	Joback Calculated Property
Inp	[2690.00; 2690.00]
Inp	2690.00		NIST
Inp	2690.00		NIST
Tboil	902.79	K	Joback Calculated Property
Tc	1142.29	K	Joback Calculated Property
Tfus	637.45	K	Joback Calculated Property
Vc	1.024	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[832.26; 911.22]	J/mol×K	[902.79; 1142.29]
Cp,gas	832.26	J/mol×K	902.79	Joback Calculated Property
Cp,gas	847.43	J/mol×K	942.71	Joback Calculated Property
Cp,gas	861.63	J/mol×K	982.62	Joback Calculated Property
Cp,gas	874.99	J/mol×K	1022.54	Joback Calculated Property
Cp,gas	887.62	J/mol×K	1062.46	Joback Calculated Property
Cp,gas	899.65	J/mol×K	1102.37	Joback Calculated Property
Cp,gas	911.22	J/mol×K	1142.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dosulepin-M (HO-) isomer-2 AC.

Sources

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

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