Chemical Properties of Citalopram, bis-nor, acetyl

InChI

InChI=1S/C20H19FN2O2/c1-14(24)23-10-2-9-20(17-4-6-18(21)7-5-17)19-8-3-15(12-22)11-16(19)13-25-20/h3-8,11H,2,9-10,13H2,1H3,(H,23,24)

InChI Key

MJXCQDCWTBXXPG-UHFFFAOYSA-N

Formula

C20H19FN2O2

SMILES

CC(=O)NCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21

Molecular Weight¹

338.38

• 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°	181.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-151.78	kJ/mol	Joback Calculated Property
ΔfusH°	45.57	kJ/mol	Joback Calculated Property
ΔvapH°	92.77	kJ/mol	Joback Calculated Property
log10WS	-5.34		Crippen Calculated Property
logPoct/wat	3.387		Crippen Calculated Property
McVol	254.850	ml/mol	McGowan Calculated Property
Pc	1812.32	kPa	Joback Calculated Property
Inp	[2780.00; 2780.00]
Inp	2780.00		NIST
Inp	2780.00		NIST
Tboil	964.62	K	Joback Calculated Property
Tc	1206.15	K	Joback Calculated Property
Tfus	642.14	K	Joback Calculated Property
Vc	1.000	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[806.25; 916.98]	J/mol×K	[964.62; 1206.15]
Cp,gas	806.25	J/mol×K	964.62	Joback Calculated Property
Cp,gas	823.07	J/mol×K	1004.88	Joback Calculated Property
Cp,gas	840.24	J/mol×K	1045.13	Joback Calculated Property
Cp,gas	857.98	J/mol×K	1085.39	Joback Calculated Property
Cp,gas	876.53	J/mol×K	1125.64	Joback Calculated Property
Cp,gas	896.12	J/mol×K	1165.90	Joback Calculated Property
Cp,gas	916.98	J/mol×K	1206.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Citalopram, bis-nor, acetyl.

Sources

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

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