- InChI
- InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
- InChI Key
- JTUQXGZRVLWBCR-UHFFFAOYSA-N
- Formula
- C21H27NO
- SMILES
-
CC(COc1ccccc1Cc1ccccc1)N1CCCCC
1 - Molecular Weight1
- 309.45
- CAS
- 2156-27-6
- 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 | 0.6495 | Relay (1.0) Calculated Property | |
| ΔfG° | 282.70 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -38.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 103.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.531 | Crippen Calculated Property | |
| McVol | 264.220 | ml/mol | McGowan Calculated Property |
| Pc | 1572.02 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2385.00 | NIST | |
| Tboil | 686.95 | K | Relay (1.0) Calculated Property |
| Tc | 907.79 | K | Relay (1.0) Calculated Property |
| Tfus | 335.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.947 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Benproperine.
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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