Chemical Properties of Methyldihydromorphine (CAS 509-56-8)

InChI

InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11?,12-,16+,17+,18+/m0/s1

InChI Key

NBKVWIJQJMEQLE-KDTAJPGPSA-N

Formula

C18H23NO3

SMILES

CN1CCC23c4c5ccc(O)c4OC2C(C)(O)CCC3C1C5

Molecular Weight¹

301.38

CAS

509-56-8

• 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	0.7690		Relay (1.0) Calculated Property
ΔfG°	-74.88	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-350.72	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	126.91	kJ/mol	Relay (1.0) Calculated Property
IE	7.74	eV	Relay (1.0) Calculated Property
log10WS	-1.70		Relay (1.0) Calculated Property
logPoct/wat	1.812		Crippen Calculated Property
McVol	224.870	ml/mol	McGowan Calculated Property
Pc	2053.67	kPa	Relay (1.0-beta) Calculated Property
Inp	[2380.00; 2380.00]
Inp	2380.00		NIST
Inp	2380.00		NIST
Tboil	650.48	K	Relay (1.0) Calculated Property
Tc	995.37	K	Relay (1.0) Calculated Property
Tfus	420.05	K	Relay (1.0) Calculated Property
Vc	0.864	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Methyldihydromorphine.

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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