- InChI
- InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3
- InChI Key
- ZXWAUWBYASJEOE-UHFFFAOYSA-N
- Formula
- C17H25NO2
- SMILES
-
CCC(=O)OC1(c2ccccc2)CCCN(C)CC1
C - Molecular Weight1
- 275.39
- CAS
- 77-14-5
- Other Names
-
- 1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propanoate (ester)
- 1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propionate (ester)
- 1H-Azepin-4-ol, hexahydro-1,3-dimethyl-4-phenyl-, propanoate
- 1,3-Dimethyl-4-phenyl-4-propionyloxyazacycloheptane
- Dimepheprimine
- WY-757
- 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.
- 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 | 0.5571 | Relay (1.0) Calculated Property | |
| ΔfG° | -11.06 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -360.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 86.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.197 | Crippen Calculated Property | |
| McVol | 233.190 | ml/mol | McGowan Calculated Property |
| Pc | 1751.68 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1920.00; 1937.00] |
|
|
| Inp | 1920.00 | NIST | |
| Inp | 1937.00 | NIST | |
| Inp | 1920.00 | NIST | |
| Tboil | 600.22 | K | Relay (1.0) Calculated Property |
| Tc | 820.18 | K | Relay (1.0) Calculated Property |
| Tfus | 340.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.813 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Proheptazine.
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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