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
• 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
• 6-Methyl-2-phenylquinoline-4-carboxylic acid, ethyl ester
• 6-Methylcinchophen, ethyl ester

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7085		Relay (1.0) Calculated Property
ΔfG°	68.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-145.37	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.43	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	1774.11	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	970.53	K	Relay (1.0) Calculated Property
Tfus	379.02	K	Relay (1.0) Calculated Property
Vc	0.845	m3/kmol	Relay (1.0) Calculated Property

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

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