Chemical Properties of 11-Azabicyclo[4.4.1]undeca-1,3,5,7,9-pentaene (CAS 4753-55-3)

InChI

InChI=1S/C10H9N/c1-2-6-10-8-4-3-7-9(5-1)11-10/h1-8,11H

InChI Key

DJDJGVOVSUVRDI-UHFFFAOYSA-N

Formula

C10H9N

SMILES

C1=CC=C2C=CC=CC(=C1)N2

Molecular Weight¹

143.19

CAS

4753-55-3

Other Names

• 1,6-Imino-(10)annulene

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-5529.24	kJ/mol	NIST
ΔfH°gas	367.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	308.00 ± 3.00	kJ/mol	NIST
ΔfusH°	20.21	kJ/mol	Joback Calculated Property
ΔvapH°	[59.00; 59.29]	kJ/mol
ΔvapH°	59.29	kJ/mol	NIST
ΔvapH°	59.00	kJ/mol	NIST
IE	[7.75; 8.01]	eV
IE	7.75	eV	NIST
IE	8.01	eV	NIST
logPoct/wat	2.040		Crippen Calculated Property
McVol	118.520	ml/mol	McGowan Calculated Property
Tfus	289.00	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[131.58; 358.93]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.97500e+01
Coefficient B			8.48200e-01
Coefficient C			-5.81120e-04
Coefficient D			1.51600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.58	J/mol×K	273.00	Calculated Property
Cp,gas	174.30	J/mol×K	353.78	Calculated Property
Cp,gas	211.54	J/mol×K	434.56	Calculated Property
Cp,gas	243.78	J/mol×K	515.33	Calculated Property
Cp,gas	271.48	J/mol×K	596.11	Calculated Property
Cp,gas	295.15	J/mol×K	676.89	Calculated Property
Cp,gas	315.24	J/mol×K	757.67	Calculated Property
Cp,gas	332.25	J/mol×K	838.44	Calculated Property
Cp,gas	346.66	J/mol×K	919.22	Calculated Property
Cp,gas	358.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 11-Azabicyclo[4.4.1]undeca-1,3,5,7,9-pentaene.

Sources

• 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
• Joback Method
• McGowan Method
• NIST Webbook

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