![Pyrrolidine, 1-[4-(4-chlorophenyl)-3-phenyl-2-butenyl]-](/cid/87-444-3/Pyrrolidine-1-4-4-chlorophenyl-3-phenyl-2-butenyl.png "Pyrrolidine, 1-[4-(4-chlorophenyl)-3-phenyl-2-butenyl]-")
- InChI
- InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12-
- InChI Key
- WDYYVNNRTDZKAZ-UNOMPAQXSA-N
- Formula
- C20H22ClN
- SMILES
-
Clc1ccc(CC(=CCN2CCCC2)c2ccccc2
)cc1 - Molecular Weight1
- 311.85
- CAS
- 91-82-7
- Other Names
-
- Pyrrobutamide
- Pyrrolidine, 1-[«gamma»-(p-chlorobenzyl)cinnamyl]-
- Copyronil
- Pyrrobutamine
- 1-(4-(4-chlorophenyl)-3-phenylbut-2-enyl)pyrrolidine
- 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 | 0.5768 | Relay (1.0) Calculated Property | |
| ΔfG° | 390.60 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 199.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.062 | Crippen Calculated Property | |
| McVol | 252.200 | ml/mol | McGowan Calculated Property |
| Pc | 1713.26 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2410.00; 2430.00] |
|
|
| Inp | 2428.00 | NIST | |
| Inp | 2430.00 | NIST | |
| Inp | 2430.00 | NIST | |
| Inp | 2410.00 | NIST | |
| Inp | 2419.00 | NIST | |
| Inp | 2428.00 | NIST | |
| Inp | 2430.00 | NIST | |
| Inp | 2410.00 | NIST | |
| Inp | 2419.00 | NIST | |
| I | [3270.00; 3270.00] |
|
|
| I | 3270.00 | NIST | |
| I | 3270.00 | NIST | |
| Tboil | 679.10 | K | Relay (1.0) Calculated Property |
| Tc | 908.29 | K | Relay (1.0) Calculated Property |
| Tfus | 358.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.897 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Pyrrolidine, 1-[4-(4-chlorophenyl)-3-phenyl-2-butenyl]-.
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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