- InChI
- InChI=1S/C21H32BrNO3/c1-4-5-6-7-8-9-10-14-26-21(25)19(16(2)3)23-20(24)17-12-11-13-18(22)15-17/h11-13,15-16,19H,4-10,14H2,1-3H3,(H,23,24)
- InChI Key
- DHWILQRKPJMRJN-UHFFFAOYSA-N
- Formula
- C21H32BrNO3
- SMILES
-
CCCCCCCCCOC(=O)C(NC(=O)c1cccc(
Br)c1)C(C)C - Molecular Weight1
- 426.39
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | -35.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -539.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 51.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.27 | kJ/mol | Joback Calculated Property |
| log10WS | -7.15 | Crippen Calculated Property | |
| logPoct/wat | 5.497 | Crippen Calculated Property | |
| McVol | 319.480 | ml/mol | McGowan Calculated Property |
| Pc | 1360.63 | kPa | Joback Calculated Property |
| Inp | [2847.00; 2847.00] |
|
|
| Inp | 2847.00 | NIST | |
| Inp | 2847.00 | NIST | |
| Tboil | 957.15 | K | Joback Calculated Property |
| Tc | 1176.87 | K | Joback Calculated Property |
| Tfus | 569.92 | K | Joback Calculated Property |
| Vc | 1.218 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1007.83; 1078.94] | J/mol×K | [957.15; 1176.87] |
|
| Cp,gas | 1007.83 | J/mol×K | 957.15 | Joback Calculated Property |
| Cp,gas | 1022.39 | J/mol×K | 993.77 | Joback Calculated Property |
| Cp,gas | 1035.78 | J/mol×K | 1030.39 | Joback Calculated Property |
| Cp,gas | 1048.07 | J/mol×K | 1067.01 | Joback Calculated Property |
| Cp,gas | 1059.32 | J/mol×K | 1103.63 | Joback Calculated Property |
| Cp,gas | 1069.59 | J/mol×K | 1140.25 | Joback Calculated Property |
| Cp,gas | 1078.94 | J/mol×K | 1176.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, nonyl ester.
Sources
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