Chemical Properties of Quinoline, 2,6,8-trimethyl- (CAS 2243-90-5)

InChI

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

InChI Key

TYDCAWVQILIWGV-UHFFFAOYSA-N

Formula

C12H13N

SMILES

Cc1cc(C)c2nc(C)ccc2c1

Molecular Weight¹

171.24

CAS

2243-90-5

Other Names

• 2,6,8-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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (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	0.4777		Relay (1.0) Calculated Property
ΔfH°gas	105.50	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	73.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.13	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	3.160		Crippen Calculated Property
McVol	146.700	ml/mol	McGowan Calculated Property
Pc	3421.21	kPa	Relay (1.0-beta) Calculated Property
Inp	[1461.00; 1475.00]
Inp	1461.00		NIST
Inp	1475.00		NIST
Inp	1461.00		NIST
Inp	1475.00		NIST
I	[2018.00; 2042.00]
I	2018.00		NIST
I	2040.00		NIST
I	2018.00		NIST
I	2042.00		NIST
I	2018.00		NIST
I	2042.00		NIST
I	2018.00		NIST
I	2042.00		NIST
Tboil	533.00 ± 3.00	K	NIST
Tc	807.70	K	Relay (1.0) Calculated Property
Tfus	319.00 ± 4.00	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.

Similar Compounds

Find more compounds similar to Quinoline, 2,6,8-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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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