- 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
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5088 | Relay (1.0) Calculated Property | |
| ΔfG° | 12.23 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -314.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 84.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.603 | Crippen Calculated Property | |
| McVol | 219.100 | ml/mol | McGowan Calculated Property |
| Pc | 1755.27 | kPa | Relay (1.0-beta) 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 | |
| Tboil | 607.12 | K | Relay (1.0) Calculated Property |
| Tc | 821.40 | K | Relay (1.0) Calculated Property |
| Tfus | 423.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.760 | m3/kmol | Relay (1.0) Calculated Property |
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
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