Chemical Properties of 1-AZABICYCLO[2.2.2]OCTANE

InChI

InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

InChI Key

SBYHFKPVCBCYGV-UHFFFAOYSA-N

Formula

C7H13N

SMILES

C1CN2CCC1CC2

Molecular Weight¹

111.19

Other Names

• 1-Azabicyclo[2.2.2]octane
• 1,4-Ethylenepiperidine
• 4-Azabicyclo[2.2.2]octane

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	983.30	kJ/mol	NIST
BasG	952.50	kJ/mol	NIST
ΔcH°solid	-4557.42 ± 0.92	kJ/mol	NIST
ΔfH°gas	-4.30 ± 1.30	kJ/mol	NIST
ΔfH°solid	-55.10 ± 1.20	kJ/mol	NIST
ΔsubH°	[50.80; 50.80]	kJ/mol
ΔsubH°	50.80	kJ/mol	NIST
ΔsubH°	50.80 ± 0.20	kJ/mol	NIST
IE	[7.50; 8.06]	eV
IE	7.50	eV	NIST
IE	7.50 ± 0.10	eV	NIST
IE	7.50 ± 0.09	eV	NIST
IE	8.00	eV	NIST
IE	8.06 ± 0.01	eV	NIST
IE	8.02	eV	NIST
logPoct/wat	1.102		Crippen Calculated Property
McVol	97.750	ml/mol	McGowan Calculated Property
S°solid,1 bar	206.98	J/mol×K	NIST
Tboil	422.72	K	Relay (1.0) Calculated Property
Tfus	439.95	K	Relay (1.0) Calculated Property
Ttriple	430.00 ± 1.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	169.37	J/mol×K	298.15	NIST
ΔfusH	[5.23; 5.86]	kJ/mol	[196.00; 430.00]
ΔfusH	5.23	kJ/mol	196.00	NIST
ΔfusH	5.86	kJ/mol	430.00	NIST
ΔfusH	5.86	kJ/mol	430.00	NIST
ΔfusS	[13.81; 26.53]	J/mol×K	[196.00; 430.00]
ΔfusS	26.53	J/mol×K	196.00	NIST
ΔfusS	13.81	J/mol×K	430.00	NIST

Similar Compounds

Find more compounds similar to 1-AZABICYCLO[2.2.2]OCTANE.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.