Chemical Properties of Adeptolon, N-desalkyl-hydroxy, acetylated

InChI

InChI=1S/C15H13BrN2O3/c1-10(19)18(13-5-3-12(16)4-6-13)15-8-7-14(9-17-15)21-11(2)20/h3-9H,1-2H3

InChI Key

BQBWOOIPJZMCEN-UHFFFAOYSA-N

Formula

C15H13BrN2O3

SMILES

CC(=O)Oc1ccc(N(C(C)=O)c2ccc(Br)cc2)nc1

Molecular Weight¹

349.18

• 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	0.7589		Relay (1.0) Calculated Property
ΔfG°	-21.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-307.80	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.10	kJ/mol	Relay (1.0) Calculated Property
IE	7.94	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	3.454		Crippen Calculated Property
McVol	221.160	ml/mol	McGowan Calculated Property
Pc	2885.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[2500.00; 2500.00]
Inp	2500.00		NIST
Inp	2500.00		NIST
Tboil	662.20	K	Relay (1.0) Calculated Property
Tc	953.60	K	Relay (1.0) Calculated Property
Tfus	417.57	K	Relay (1.0) Calculated Property
Vc	0.783	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Adeptolon, N-desalkyl-hydroxy, acetylated.

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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