- InChI
- InChI=1S/C21H30BrNO3/c1-2-3-4-5-6-7-10-16-26-21(25)19-14-11-15-23(19)20(24)17-12-8-9-13-18(17)22/h8-9,12-13,19H,2-7,10-11,14-16H2,1H3
- InChI Key
- TVYIHIFOIFDGDI-UHFFFAOYSA-N
- Formula
- C21H30BrNO3
- SMILES
-
CCCCCCCCCOC(=O)C1CCCN1C(=O)c1c
cccc1Br - Molecular Weight1
- 424.37
- 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 | 0.9239 | Relay (1.0) Calculated Property | |
| ΔfG° | -82.45 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -603.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 113.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.348 | Crippen Calculated Property | |
| McVol | 308.620 | ml/mol | McGowan Calculated Property |
| Pc | 1104.05 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2981.00; 2981.00] |
|
|
| Inp | 2981.00 | NIST | |
| Inp | 2981.00 | NIST | |
| Tboil | 691.40 | K | Relay (1.0) Calculated Property |
| Tc | 923.17 | K | Relay (1.0) Calculated Property |
| Tfus | 329.72 | K | Relay (1.0) Calculated Property |
| Vc | 1.113 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to L-Proline, N-(2-bromobenzoyl)-, nonyl 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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