Chemical Properties of N-Acetylnorlaudanosine

InChI

InChI=1S/C22H27NO5/c1-14(24)23-9-8-16-12-21(27-4)22(28-5)13-17(16)18(23)10-15-6-7-19(25-2)20(11-15)26-3/h6-7,11-13,18H,8-10H2,1-5H3/t18-/m0/s1

InChI Key

JIDKUPJJVWNDTF-SFHVURJKSA-N

Formula

C22H27NO5

SMILES

COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1OC

Molecular Weight¹

385.45

• 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	0.9273		Relay (1.0) Calculated Property
ΔfG°	-100.15	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-585.29	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	134.10	kJ/mol	Relay (1.0) Calculated Property
IE	7.61	eV	Relay (1.0) Calculated Property
log10WS	-3.06		Relay (1.0) Calculated Property
logPoct/wat	3.409		Crippen Calculated Property
McVol	297.490	ml/mol	McGowan Calculated Property
Pc	1168.37	kPa	Relay (1.0-beta) Calculated Property
Inp	[3147.00; 3147.00]
Inp	3147.00		NIST
Inp	3147.00		NIST
Tboil	719.93	K	Relay (1.0) Calculated Property
Tc	997.90	K	Relay (1.0) Calculated Property
Tfus	431.88	K	Relay (1.0) Calculated Property
Vc	1.083	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Acetylnorlaudanosine.

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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