7,8-Benzoquinoline

InChI

InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H

InChI Key

WZJYKHNJTSNBHV-UHFFFAOYSA-N

Formula

C13H9N

SMILES

c1ccc2c(c1)ccc1cccnc12

Molecular Weight¹

179.22

Other Names

.alpha.-benzoquinoline
.alpha.-naphthoquinoline
4-azaphenanthrene
7,8-benzo[h]quinoline
benzo[h]quinoline
«alpha»-Benzoquinoline

ω : Acentric Factor.
Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
C_p,solid : Solid phase heat capacity (J/mol×K).
C_sat : Molar heat capacity at saturation pressure (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).
Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
Δ_vapH : Enthalpy of vaporization at a given temperature (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.
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_boilr : Boiling point at reduced pressure (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.

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Physical Properties

Property	Value	Unit	Source
ω	0.4486		Relay (1.0) Calculated Property
Δ_cH°_solid	[-6562.04; -6551.50]	kJ/mol
Δ_cH°_solid	-6562.04 ± 0.88	kJ/mol	NIST
Δ_cH°_solid	-6551.50 ± 4.10	kJ/mol	NIST
Δ_fH°_gas	[230.50; 250.40]	kJ/mol
Δ_fH°_gas	250.40 ± 2.30	kJ/mol	NIST
Δ_fH°_gas	230.50 ± 5.00	kJ/mol	NIST
Δ_fH°_solid	160.20 ± 1.10	kJ/mol	NIST
Δ_subH°	[80.80; 90.20]	kJ/mol
Δ_subH°	90.20 ± 2.00	kJ/mol	NIST
Δ_subH°	90.20	kJ/mol	NIST
Δ_subH°	90.20 ± 2.00	kJ/mol	NIST
Δ_subH°	Outlier 80.80 ± 2.60	kJ/mol	NIST
Δ_subH°	90.20 ± 2.00	kJ/mol	NIST
Δ_subH°	90.20	kJ/mol	NIST
Δ_subH°	90.20 ± 2.00	kJ/mol	NIST
Δ_vapH°	80.15	kJ/mol	Relay (1.0) Calculated Property
IE	[8.04; 8.30]	eV
IE	8.04 ± 0.02	eV	NIST
IE	8.30 ± 0.10	eV	NIST
log₁₀WS	-3.25		Relay (1.0) Calculated Property
logP_oct/wat	3.388		Crippen Calculated Property
McVol	141.330	ml/mol	McGowan Calculated Property
P_c	4088.12	kPa	Relay (1.0-beta) Calculated Property
I_np	[301.50; 1805.00]
I_np	1805.00		NIST
I_np	1755.00		NIST
I_np	301.85		NIST
I_np	302.57		NIST
I_np	301.50		NIST
I_np	302.22		NIST
I_np	301.94		NIST
I_np	1805.00		NIST
I_np	301.85		NIST
I_np	301.94		NIST
S°_{solid,1 bar}	[213.20; 213.20]	J/mol×K
S°_{solid,1 bar}	213.20	J/mol×K	NIST
S°_{solid,1 bar}	213.20	J/mol×K	NIST
T_boil	622.25	K	Relay (1.0) Calculated Property
T_c	913.76	K	Relay (1.0) Calculated Property
T_fus	[324.15; 325.00]	K
T_fus	324.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
T_fus	325.00	K	NIST
T_triple	[324.10; 324.10]	K
T_triple	324.10 ± 0.01	K	NIST
T_triple	324.10 ± 0.01	K	NIST
V_c	0.538	m³/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,solid	[206.36; 206.36]	J/mol×K	[298.15; 298.15]
C_p,solid	206.36	J/mol×K	298.15	NIST
C_p,solid	206.36	J/mol×K	298.15	NIST
C_sat	[307.80; 400.00]	J/mol×K	[400.00; 600.00]

C_sat	307.80	J/mol×K	400.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	312.90	J/mol×K	410.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	317.90	J/mol×K	420.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	323.10	J/mol×K	430.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	328.20	J/mol×K	440.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	333.30	J/mol×K	450.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	338.40	J/mol×K	460.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	343.50	J/mol×K	470.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	348.50	J/mol×K	480.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	353.50	J/mol×K	490.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	358.40	J/mol×K	500.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	363.30	J/mol×K	510.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	368.10	J/mol×K	520.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	372.70	J/mol×K	530.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	377.20	J/mol×K	540.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	381.60	J/mol×K	550.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	385.80	J/mol×K	560.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	389.70	J/mol×K	570.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	393.40	J/mol×K	580.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	396.90	J/mol×K	590.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
C_sat	400.00	J/mol×K	600.00	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
Δ_fusH	[14.10; 14.10]	kJ/mol	[324.10; 324.10]

Δ_fusH	14.10	kJ/mol	324.10	NIST
Δ_fusH	14.10	kJ/mol	324.10	NIST
Δ_fusH	14.10	kJ/mol	324.10	NIST
Δ_fusH	14.10	kJ/mol	324.10	NIST
Δ_fusH	14.10	kJ/mol	324.10	NIST
Δ_subH	80.80 ± 2.50	kJ/mol	308.00	NIST
Δ_vapH	[59.00; 71.70]	kJ/mol	[522.50; 522.50]

Δ_vapH	71.70 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	69.00 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	66.50 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	64.00 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	61.50 ± 0.30	kJ/mol	522.50	NIST
Δ_vapH	59.00 ± 0.30	kJ/mol	522.50	NIST
Δ_vapH	71.70 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	69.00 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	66.50 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	64.00 ± 0.10	kJ/mol	522.50	NIST
Δ_vapH	61.50 ± 0.30	kJ/mol	522.50	NIST
Δ_vapH	59.00 ± 0.30	kJ/mol	522.50	NIST
Δ_fusS	[43.51; 43.51]	J/mol×K	[324.10; 324.10]
Δ_fusS	43.51	J/mol×K	324.10	NIST
Δ_fusS	43.51	J/mol×K	324.10	NIST
Δ_fusS	43.51	J/mol×K	324.10	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
T_boilr	[496.00; 611.20]	K	[6.30; 95.90]
T_boilr	496.00	K	6.30	NIST
T_boilr	611.20	K	95.90	NIST
T_boilr	611.00	K	95.90	NIST

Similar Compounds

Find more compounds similar to 7,8-Benzoquinoline.

Sources

Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
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
Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
McGowan Method
NIST Webbook

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Chemical Properties of 7,8-Benzoquinoline

Physical Properties

Temperature Dependent Properties

Pressure Dependent Properties

Similar Compounds

Sources