Chemical Properties of Neocinchophen (CAS 485-34-7)

InChI

InChI=1S/C19H17NO2/c1-3-22-19(21)16-12-18(14-7-5-4-6-8-14)20-17-10-9-13(2)11-15(16)17/h4-12H,3H2,1-2H3

InChI Key

BUDBHJPMAKXMLD-UHFFFAOYSA-N

Formula

C19H17NO2

SMILES

CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12

Molecular Weight¹

291.34

CAS

485-34-7

Other Names

• 4-Quinolinecarboxylic acid, 6-methyl-2-phenyl-, ethyl ester
• 6-Methyl-2-phenylquinoline-4-carboxylic acid, ethyl ester
• 6-Methylcinchophen, ethyl ester
• Cinchoninic acid, 6-methyl-2-phenyl-, ethyl ester
• Ethyl 2-phenyl-6-methylcinchoninate
• Ethyl 6-methyl-2-phenyl-4-quinolinecarboxylate
• Ethyl 6-methyl-2-phenylcinchoninate
• Neoatophan
• Neocincophen
• Neomagnephen
• Neophan
• Neoquinophan
• Neu-Nylofanol
• Novatophan
• Novo-rheumatophin
• Tolysin

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7085		Relay (1.0) Calculated Property
ΔfH°gas	-145.37	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.72	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
log10WS	-5.05		Relay (1.0) Calculated Property
logPoct/wat	4.387		Crippen Calculated Property
McVol	229.010	ml/mol	McGowan Calculated Property
Pc	1768.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[2495.00; 2495.00]
Inp	2495.00		NIST
Inp	2495.00		NIST
Tboil	703.27	K	Relay (1.0) Calculated Property
Tc	972.10	K	Relay (1.0) Calculated Property
Tfus	371.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Similar Compounds

Find more compounds similar to Neocinchophen.

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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