Chemical Properties of N-Acetyl Norapoatropine (CAS 1094738-51-8)

InChI

InChI=1S/C18H21NO3/c1-12(14-6-4-3-5-7-14)18(21)22-17-10-15-8-9-16(11-17)19(15)13(2)20/h3-7,15-17H,1,8-11H2,2H3

InChI Key

PHTYDHJIFIGMSQ-UHFFFAOYSA-N

Formula

C18H21NO3

SMILES

C=C(C(=O)OC1CC2CCC(C1)N2C(C)=O)c1ccccc1

Molecular Weight¹

299.36

CAS

1094738-51-8

• 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	0.6720		Relay (1.0) Calculated Property
ΔfG°	7.05	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-399.20	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	102.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.21	eV	Relay (1.0) Calculated Property
log10WS	-2.68		Relay (1.0) Calculated Property
logPoct/wat	2.785		Crippen Calculated Property
McVol	233.690	ml/mol	McGowan Calculated Property
Pc	1664.58	kPa	Relay (1.0-beta) Calculated Property
Inp	[2528.70; 2528.70]
Inp	2528.70		NIST
Inp	2528.70		NIST
Tboil	645.38	K	Relay (1.0) Calculated Property
Tc	928.41	K	Relay (1.0) Calculated Property
Tfus	407.85	K	Relay (1.0) Calculated Property
Vc	0.840	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to N-Acetyl Norapoatropine.

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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