- InChI
- InChI=1S/C16H20ClNO3/c1-2-3-11-21-16(20)14-5-4-10-18(14)15(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3
- InChI Key
- ZDLGITXTBYNVQA-UHFFFAOYSA-N
- Formula
- C16H20ClNO3
- SMILES
-
CCCCOC(=O)C1CCCN1C(=O)c1ccc(Cl
)cc1 - Molecular Weight1
- 309.79
- 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 | 0.7188 | Relay (... Calculated Property | |
| ΔfG° | -131.79 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -539.41 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 99.17 | kJ/mol | Relay (... Calculated Property |
| IE | 8.67 | eV | Relay (... Calculated Property |
| log10WS | -3.96 | Relay (... Calculated Property | |
| logPoct/wat | 3.288 | Crippen Calculated Property | |
| McVol | 232.910 | ml/mol | McGowan Calculated Property |
| Pc | 1694.36 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2412.00; 2412.00] |
|
|
| Inp | 2412.00 | NIST | |
| Inp | 2412.00 | NIST | |
| Tboil | 648.63 | K | Relay (... Calculated Property |
| Tc | 870.90 | K | Relay (... Calculated Property |
| Tfus | 317.08 | K | Relay (... Calculated Property |
| Vc | 0.832 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to L-Proline, N-(4-chlorobenzoyl)-, butyl ester.
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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