Chemical Properties of Isoquinoline (CAS 119-65-3)

InChI

InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChI Key

AWJUIBRHMBBTKR-UHFFFAOYSA-N

Formula

C9H7N

SMILES

c1ccc2cnccc2c1

Molecular Weight¹

129.16

CAS

119-65-3

Other Names

• 2-Azanaphthalene
• 2-Benzanine
• 2-Benzazine
• BENZOPYRIDINE
• BETA-QUINOLINE
• Benzo[c]pyridine
• Isochinolin
• Leucoline
• NSC 3395
• «beta»-Quinoline
• «beta»-Quinoline

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase 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 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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_liquid : Liquid phase molar entropy at standard conditions (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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	951.70	kJ/mol	NIST
BasG	919.90	kJ/mol	NIST
ΔcH°liquid	[-4686.46; -4686.46]	kJ/mol
ΔcH°liquid	-4686.46 ± 0.75	kJ/mol	NIST
ΔcH°liquid	-4686.46 ± 0.75	kJ/mol	NIST
ΔfH°gas	[204.00; 204.61]	kJ/mol
ΔfH°gas	204.61	kJ/mol	NIST
ΔfH°gas	204.00	kJ/mol	NIST
ΔfH°liquid	[144.50; 145.10]	kJ/mol
ΔfH°liquid	145.10 ± 0.88	kJ/mol	NIST
ΔfH°liquid	144.50 ± 0.84	kJ/mol	NIST
ΔvapH°	59.50	kJ/mol	NIST
IE	[8.50; 8.55]	eV
IE	8.53 ± 0.02	eV	NIST
IE	8.50	eV	NIST
IE	8.50	eV	NIST
IE	8.54	eV	NIST
IE	8.55 ± 0.02	eV	NIST
IE	8.53 ± 0.05	eV	NIST
IE	8.54	eV	NIST
log10WS	[-1.45; -1.45]
log10WS	-1.45		Aq. Sol...
log10WS	-1.45		Estimat...
logPoct/wat	2.235		Crippen Calculated Property
McVol	104.430	ml/mol	McGowan Calculated Property
Pc	5100.00	kPa	KDB
Inp	[212.10; 1272.90]
Inp	1251.00		NIST
Inp	1269.00		NIST
Inp	1251.00		NIST
Inp	1269.00		NIST
Inp	1248.00		NIST
Inp	1272.90		NIST
Inp	1255.00		NIST
Inp	1225.20		NIST
Inp	1261.00		NIST
Inp	1240.00		NIST
Inp	1241.60		NIST
Inp	1225.00		NIST
Inp	1261.00		NIST
Inp	1265.00		NIST
Inp	212.10		NIST
Inp	214.68		NIST
Inp	213.19		NIST
Inp	214.41		NIST
Inp	214.14		NIST
Inp	215.61		NIST
Inp	214.14		NIST
Inp	212.10		NIST
Inp	215.61		NIST
Inp	1251.00		NIST
Inp	1272.90		NIST
I	[1934.00; 1980.00]
I	1934.00		NIST
I	1958.00		NIST
I	1934.00		NIST
I	1958.00		NIST
I	1934.00		NIST
I	1958.00		NIST
I	1955.00		NIST
I	1980.00		NIST
I	1934.00		NIST
I	1958.00		NIST
I	1980.00		NIST
S°liquid	215.98	J/mol×K	NIST
S°solid,1 bar	171.06	J/mol×K	NIST
Tboil	516.37	K	KDB
Tc	[803.00; 803.15]	K
Tc	803.00	K	KDB
Tc	803.15 ± 7.50	K	NIST
Tfus	[299.38; 299.62]	K
Tfus	299.62	K	KDB
Tfus	299.38	K	Aq. Sol...
Ttriple	299.62 ± 0.03	K	NIST
Vc	0.374	m3/kmol	KDB
Zc	0.2856860		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	196.16	J/mol×K	298.15	NIST
Cp,solid	177.68	J/mol×K	298.15	NIST
ΔfusH	[13.54; 13.54]	kJ/mol	[299.60; 299.60]
ΔfusH	13.54	kJ/mol	299.60	NIST
ΔfusH	13.54	kJ/mol	299.60	NIST
ΔvapH	[47.00; 58.90]	kJ/mol	[439.50; 478.00]
ΔvapH	58.90 ± 0.10	kJ/mol	439.50	NIST
ΔvapH	56.40 ± 0.10	kJ/mol	439.50	NIST
ΔvapH	54.10 ± 0.10	kJ/mol	439.50	NIST
ΔvapH	51.70 ± 0.10	kJ/mol	439.50	NIST
ΔvapH	49.40 ± 0.20	kJ/mol	439.50	NIST
ΔvapH	47.00 ± 0.30	kJ/mol	439.50	NIST
ΔvapH	51.00	kJ/mol	478.00	NIST
ρl	1091.00	kg/m3	303.00	KDB

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[382.27; 547.55]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47493e+01
Coefficient B			-4.49042e+03
Coefficient C			-7.17640e+01
Temperature range, min.			382.27
Temperature range, max.			547.55
Pvap	1.33	kPa	382.27	Calculated Property
Pvap	2.99	kPa	400.63	Calculated Property
Pvap	6.16	kPa	419.00	Calculated Property
Pvap	11.79	kPa	437.36	Calculated Property
Pvap	21.21	kPa	455.73	Calculated Property
Pvap	36.17	kPa	474.09	Calculated Property
Pvap	58.88	kPa	492.46	Calculated Property
Pvap	92.01	kPa	510.82	Calculated Property
Pvap	138.73	kPa	529.19	Calculated Property
Pvap	202.64	kPa	547.55	Calculated Property
Pvap	[0.01; 5022.83]	kPa	[299.45; 803.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.36292e+01
Coefficient B			-9.42215e+03
Coefficient C			-8.23896e+00
Coefficient D			2.68300e-06
Temperature range, min.			299.45
Temperature range, max.			803.15
Pvap	0.01	kPa	299.45	Calculated Property
Pvap	0.39	kPa	355.42	Calculated Property
Pvap	4.88	kPa	411.38	Calculated Property
Pvap	30.23	kPa	467.35	Calculated Property
Pvap	119.33	kPa	523.32	Calculated Property
Pvap	347.16	kPa	579.28	Calculated Property
Pvap	816.73	kPa	635.25	Calculated Property
Pvap	1652.05	kPa	691.22	Calculated Property
Pvap	2996.88	kPa	747.18	Calculated Property
Pvap	5022.83	kPa	803.15	Calculated Property

Similar Compounds

Find more compounds similar to Isoquinoline.

Mixtures

• Methyl Isobutyl Ketone + Isoquinoline + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Liquid-Liquid Equilibrium for the Ternary Systems (Methyl Isobutyl Ketone + Quinoline or Isoquinoline + Water) at 298.15, 318.15, and 338.15 K
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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