Chemical Properties of 2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, ethyl ester (CAS 37778-51-1)

InChI

InChI=1S/C10H15NO3/c1-2-14-10(13)11-6-7-3-4-8(11)5-9(7)12/h7-8H,2-6H2,1H3

InChI Key

GCHPMCMRBLSVMZ-UHFFFAOYSA-N

Formula

C10H15NO3

SMILES

CCOC(=O)N1CC2CCC1CC2=O

Molecular Weight¹

197.23

CAS

37778-51-1

Other Names

• 2-Ethoxycarbonyl-2-azabicyclo[2.2.2]octan-5-one

• 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).
• 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	0.5256		Relay (1.0) Calculated Property
ΔfG°	-170.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-526.59	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	79.37	kJ/mol	Relay (1.0) Calculated Property
IE	[8.50; 8.89]	eV
IE	8.50	eV	NIST
IE	8.89	eV	NIST
log10WS	-0.85		Relay (1.0) Calculated Property
logPoct/wat	1.196		Crippen Calculated Property
McVol	149.030	ml/mol	McGowan Calculated Property
Pc	2834.19	kPa	Relay (1.0-beta) Calculated Property
Tboil	560.64	K	Relay (1.0) Calculated Property
Tc	804.28	K	Relay (1.0) Calculated Property
Tfus	425.83	K	Relay (1.0) Calculated Property
Vc	0.530	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Azabicyclo[2.2.2]octane-2-carboxylic acid, 5-oxo-, ethyl ester.

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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