Chemical Properties of Nefazodone-M (desamino-HO-) AC

InChI

InChI=1S/C17H23N3O4/c1-3-16-18-20(10-7-12-23-14(2)21)17(22)19(16)11-13-24-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3

InChI Key

IDEVITANEQDECY-UHFFFAOYSA-N

Formula

C17H23N3O4

SMILES

CCc1nn(CCCOC(C)=O)c(=O)n1CCOc1ccccc1

Molecular Weight¹

333.38

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.9472		Relay (1.0) Calculated Property
ΔfG°	-6.22	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-498.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	1.639		Crippen Calculated Property
McVol	256.290	ml/mol	McGowan Calculated Property
Pc	1631.07	kPa	Relay (1.0-beta) Calculated Property
Inp	[2505.00; 2505.00]
Inp	2505.00		NIST
Inp	2505.00		NIST
Tboil	679.47	K	Relay (1.0) Calculated Property
Tc	907.53	K	Relay (1.0) Calculated Property
Tfus	358.75	K	Relay (1.0) Calculated Property
Vc	0.977	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Nefazodone-M (desamino-HO-) AC.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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