Chemical Properties of Atropine formate (CAS 645419-61-0)

InChI

InChI=1S/C18H23NO4/c1-19-14-7-8-15(19)10-16(9-14)23-18(21)17(11-22-12-20)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3

InChI Key

ZJENKMNPPJTIBO-UHFFFAOYSA-N

Formula

C18H23NO4

SMILES

CN1C2CCC1CC(OC(=O)C(COC=O)c1ccccc1)C2

Molecular Weight¹

317.38

CAS

645419-61-0

• 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	0.6635		Relay (... Calculated Property
ΔfG°	-141.18	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-592.70	kJ/mol	Relay (... Calculated Property
ΔvapH°	103.91	kJ/mol	Relay (... Calculated Property
IE	8.05	eV	Relay (... Calculated Property
log10WS	-2.12		Relay (... Calculated Property
logPoct/wat	2.112		Crippen Calculated Property
McVol	243.860	ml/mol	McGowan Calculated Property
Pc	1790.86	kPa	Relay (... Calculated Property ⚠️
Inp	[2312.70; 2312.70]
Inp	2312.70		NIST
Inp	2312.70		NIST
Tboil	646.35	K	Relay (... Calculated Property
Tc	922.18	K	Relay (... Calculated Property
Tfus	397.40	K	Relay (... Calculated Property
Vc	0.872	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Atropine formate.

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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