Chemical Properties of Quinuclidine (CAS 100-76-5)

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

111.18

CAS

100-76-5

Other Names

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

• ω : Acentric Factor.
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3103		Relay (1.0) Calculated Property
PAff	983.30	kJ/mol	NIST
BasG	952.50	kJ/mol	NIST
ΔcH°solid	-4557.42 ± 0.92	kJ/mol	NIST
ΔfG°	148.47	kJ/mol	Relay (1.0-beta) Calculated Property
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
ΔvapH°	41.77	kJ/mol	Relay (1.0) Calculated Property
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
log10WS	-0.30		Relay (1.0) Calculated Property
logPoct/wat	1.102		Crippen Calculated Property
McVol	97.750	ml/mol	McGowan Calculated Property
Pc	4309.78	kPa	Relay (1.0-beta) Calculated Property
S°solid,1 bar	206.98	J/mol×K	NIST
Tboil	422.72	K	Relay (1.0) Calculated Property
Tc	666.91	K	Relay (1.0) Calculated Property
Tfus	439.95	K	Relay (1.0) Calculated Property
Ttriple	430.00 ± 1.00	K	NIST
Vc	0.340	m3/kmol	Relay (1.0) Calculated Property

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 Quinuclidine.

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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