Chemical Properties of Sertraline, acetyl

InChI

InChI=1S/C19H19Cl2NO/c1-12(23)22(2)19-10-8-14(15-5-3-4-6-16(15)19)13-7-9-17(20)18(21)11-13/h3-7,9,11,14,19H,8,10H2,1-2H3/t14-,19-/m0/s1

InChI Key

VVNSLNBJUXUABM-LIRRHRJNSA-N

Formula

C19H19Cl2NO

SMILES

CC(=O)N(C)C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21

Molecular Weight¹

348.27

• 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°	303.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-27.07	kJ/mol	Joback Calculated Property
ΔfusH°	42.00	kJ/mol	Joback Calculated Property
ΔvapH°	81.76	kJ/mol	Joback Calculated Property
log10WS	-6.08		Crippen Calculated Property
logPoct/wat	5.438		Crippen Calculated Property
McVol	256.220	ml/mol	McGowan Calculated Property
Pc	1864.33	kPa	Joback Calculated Property
Inp	[2760.00; 2760.00]
Inp	2760.00		NIST
Inp	2760.00		NIST
Tboil	849.93	K	Joback Calculated Property
Tc	1097.05	K	Joback Calculated Property
Tfus	546.71	K	Joback Calculated Property
Vc	0.954	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[734.99; 810.33]	J/mol×K	[849.93; 1097.05]
Cp,gas	734.99	J/mol×K	849.93	Joback Calculated Property
Cp,gas	750.37	J/mol×K	891.12	Joback Calculated Property
Cp,gas	764.47	J/mol×K	932.30	Joback Calculated Property
Cp,gas	777.39	J/mol×K	973.49	Joback Calculated Property
Cp,gas	789.27	J/mol×K	1014.68	Joback Calculated Property
Cp,gas	800.21	J/mol×K	1055.86	Joback Calculated Property
Cp,gas	810.33	J/mol×K	1097.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sertraline, acetyl.

Sources

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

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