- InChI
- InChI=1S/C16H20BrNO3/c1-11(2)10-21-16(20)14-7-4-8-18(14)15(19)12-5-3-6-13(17)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3
- InChI Key
- MEZXJFZFKLAFKD-UHFFFAOYSA-N
- Formula
- C16H20BrNO3
- SMILES
-
CC(C)COC(=O)C1CCCN1C(=O)c1cccc
(Br)c1 - Molecular Weight1
- 354.24
- 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 | 0.6897 | Relay (1.0) Calculated Property | |
| ΔfG° | -129.86 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -513.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 95.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.253 | Crippen Calculated Property | |
| McVol | 238.170 | ml/mol | McGowan Calculated Property |
| Pc | 1521.51 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2461.00; 2461.00] |
|
|
| Inp | 2461.00 | NIST | |
| Inp | 2461.00 | NIST | |
| Tboil | 655.54 | K | Relay (1.0) Calculated Property |
| Tc | 885.49 | K | Relay (1.0) Calculated Property |
| Tfus | 337.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.840 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to L-Proline, N-(3-bromobenzoyl)-, isobutyl 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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