Chemical Properties of 3-O,6-O,N-Triacetylnormorphine (CAS 65846-34-6)

InChI

InChI=1S/C22H23NO6/c1-11(24)23-9-8-22-15-5-7-18(28-13(3)26)21(22)29-20-17(27-12(2)25)6-4-14(19(20)22)10-16(15)23/h4-7,15-16,18,21H,8-10H2,1-3H3

InChI Key

LJFIFOPYTFFRKD-UHFFFAOYSA-N

Formula

C22H23NO6

SMILES

CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C(C)=O)CCC341

Molecular Weight¹

397.42

CAS

65846-34-6

• 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	0.7845		Relay (1.0) Calculated Property
ΔfG°	-308.03	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-829.33	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	133.10	kJ/mol	Relay (1.0) Calculated Property
IE	7.85	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	1.905		Crippen Calculated Property
McVol	281.640	ml/mol	McGowan Calculated Property
Pc	1080.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[3100.00; 3100.00]
Inp	3100.00		NIST
Inp	3100.00		NIST
Tboil	688.77	K	Relay (1.0) Calculated Property
Tc	1011.90	K	Relay (1.0) Calculated Property
Tfus	407.27	K	Relay (1.0) Calculated Property
Vc	1.055	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-O,6-O,N-Triacetylnormorphine.

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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