Chemical Properties of Quinoline, 2,4,6-trimethyl- (CAS 2243-89-2)

InChI

InChI=1S/C12H13N/c1-8-4-5-12-11(6-8)9(2)7-10(3)13-12/h4-7H,1-3H3

InChI Key

ZXGXGZGKWSUMJK-UHFFFAOYSA-N

Formula

C12H13N

SMILES

Cc1ccc2nc(C)cc(C)c2c1

Molecular Weight¹

171.24

CAS

2243-89-2

Other Names

• 2,4,6-Trimethylquinoline

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4800		Relay (1.0) Calculated Property
ΔfH°gas	102.86	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	71.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
log10WS	-2.74		Relay (1.0) Calculated Property
logPoct/wat	3.160		Crippen Calculated Property
McVol	146.700	ml/mol	McGowan Calculated Property
Pc	3272.69	kPa	Relay (1.0-beta) Calculated Property
Inp	[1525.00; 1539.00]
Inp	1525.00		NIST
Inp	1539.00		NIST
Inp	1525.00		NIST
Inp	1539.00		NIST
I	[2156.00; 2180.00]
I	2156.00		NIST
I	2180.00		NIST
I	2156.00		NIST
I	2180.00		NIST
I	2156.00		NIST
I	2180.00		NIST
Tboil	554.70	K	NIST
Tc	809.57	K	Relay (1.0) Calculated Property
Tfus	311.00 ± 3.00	K	NIST
Vc	0.557	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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[409.02; 591.57]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.39556e+01
Coefficient B			-4.29305e+03
Coefficient C			-9.49260e+01
Temperature range, min.			409.02
Temperature range, max.			591.57
Pvap	1.33	kPa	409.02	Calculated Property
Pvap	3.05	kPa	429.30	Calculated Property
Pvap	6.37	kPa	449.59	Calculated Property
Pvap	12.25	kPa	469.87	Calculated Property
Pvap	22.05	kPa	490.15	Calculated Property
Pvap	37.47	kPa	510.44	Calculated Property
Pvap	60.61	kPa	530.72	Calculated Property
Pvap	93.94	kPa	551.00	Calculated Property
Pvap	140.25	kPa	571.29	Calculated Property
Pvap	202.65	kPa	591.57	Calculated Property

Similar Compounds

Find more compounds similar to Quinoline, 2,4,6-trimethyl-.

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
• The Yaws Handbook of Vapor Pressure

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