Chemical Properties of Nomifemsine M(HO), diacetylated, isomer # 2

InChI

InChI=1S/C20H22N2O3/c1-13(23)21-20-18-12-22(3)11-17(15-7-5-4-6-8-15)16(18)9-10-19(20)25-14(2)24/h4-10,17H,11-12H2,1-3H3,(H,21,23)

InChI Key

XXVHJDXSAUNKQM-UHFFFAOYSA-N

Formula

C20H22N2O3

SMILES

CC(=O)Nc1c(OC(C)=O)ccc2c1CN(C)CC2c1ccccc1

Molecular Weight¹

338.40

• 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	0.7799		Relay (1.0) Calculated Property
ΔfG°	47.78	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-328.91	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	118.23	kJ/mol	Relay (1.0) Calculated Property
IE	7.62	eV	Relay (1.0) Calculated Property
log10WS	-2.85		Relay (1.0) Calculated Property
logPoct/wat	3.148		Crippen Calculated Property
McVol	263.250	ml/mol	McGowan Calculated Property
Pc	1884.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[2880.00; 2880.00]
Inp	2880.00		NIST
Inp	2880.00		NIST
Tboil	685.19	K	Relay (1.0) Calculated Property
Tc	996.94	K	Relay (1.0) Calculated Property
Tfus	435.74	K	Relay (1.0) Calculated Property
Vc	0.931	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Nomifemsine M(HO), diacetylated, isomer # 2.

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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