Chemical Properties of N-Benzyl butanoyl fentanyl

InChI

InChI=1S/C22H28N2O/c1-2-9-22(25)24(20-12-7-4-8-13-20)21-14-16-23(17-15-21)18-19-10-5-3-6-11-19/h3-8,10-13,21H,2,9,14-18H2,1H3

InChI Key

YYXPMGNUMFXSSW-UHFFFAOYSA-N

Formula

C22H28N2O

SMILES

CCCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1

Molecular Weight¹

336.47

• 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	0.7205		Relay (1.0) Calculated Property
ΔfG°	356.02	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-9.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.82	kJ/mol	Relay (1.0) Calculated Property
IE	7.88	eV	Relay (1.0) Calculated Property
log10WS	-3.44		Relay (1.0) Calculated Property
logPoct/wat	4.484		Crippen Calculated Property
McVol	283.990	ml/mol	McGowan Calculated Property
Pc	1318.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[2749.00; 2749.00]
Inp	2749.00		NIST
Inp	2749.00		NIST
Tboil	683.40	K	Relay (1.0) Calculated Property
Tc	948.41	K	Relay (1.0) Calculated Property
Tfus	375.47	K	Relay (1.0) Calculated Property
Vc	1.016	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Benzyl butanoyl fentanyl.

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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