Chemical Properties of Ethoheptazine (CAS 77-15-6)

InChI

InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3

InChI Key

WGJHHMKQBWSQIY-UHFFFAOYSA-N

Formula

C16H23NO2

SMILES

CCOC(=O)C1(c2ccccc2)CCCN(C)CC1

Molecular Weight¹

261.36

CAS

77-15-6

Other Names

• 1H-Azepine-4-carboxylic acid, hexahydro-1-methyl-4-phenyl-, ethyl ester
• Aethoheptazin
• Ethyl heptazine
• Wy 401
• Zactane
• Azepine-4-carboxylic acid, hexahydro-1-methyl-4-phenyl-, ethyl ester
• 4-Carbethoxy-1-methyl-4-phenylazacycloheptane
• 4-Carbethoxy-1-methyl-4-phenylhexamethylenimine
• Ethyl hexahydro-1-methyl-4-phenyl-azepine-4-carboxylate
• Hexahydro-1-methyl-4-phenyl-4-azepinecarboxylic acid ethyl ester
• 1-Methyl-4-carbethoxy-4-phenylhexamethyleneimine
• 1-Methyl-4-carbethoxy-4-phenylhexamethylenimine
• Ethyl hexahydro-1-methyl-4-phenyl-1H-azepine-4-carboxylate

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-1.91		Relay (1.0) Calculated Property
logPoct/wat	2.603		Crippen Calculated Property
McVol	219.100	ml/mol	McGowan Calculated Property
Inp	[1823.00; 1857.00]
Inp	1840.00		NIST
Inp	1848.00		NIST
Inp	1844.00		NIST
Inp	1836.00		NIST
Inp	1845.00		NIST
Inp	1823.00		NIST
Inp	1857.00		NIST
Inp	1823.00		NIST
I	2453.00		NIST
Tfus	412.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 Ethoheptazine.

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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