- InChI
- InChI=1S/C15H20BrNO3/c1-4-8-20-15(19)13(10(2)3)17-14(18)11-6-5-7-12(16)9-11/h5-7,9-10,13H,4,8H2,1-3H3,(H,17,18)
- InChI Key
- KMDJDHUQZNJQIO-UHFFFAOYSA-N
- Formula
- C15H20BrNO3
- SMILES
-
CCCOC(=O)C(NC(=O)c1cccc(Br)c1)
C(C)C - Molecular Weight1
- 342.23
- ω : Acentric Factor.
- 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).
- 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 | 0.7083 | Relay (1.0) Calculated Property | |
| ΔfG° | -85.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -548.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.157 | Crippen Calculated Property | |
| McVol | 234.940 | ml/mol | McGowan Calculated Property |
| Pc | 2193.84 | kPa | Joback Calculated Property |
| Inp | [2261.00; 2261.00] |
|
|
| Inp | 2261.00 | NIST | |
| Inp | 2261.00 | NIST | |
| Tboil | 613.66 | K | Relay (1.0) Calculated Property |
| Tc | 844.24 | K | Relay (1.0) Calculated Property |
| Tfus | 356.92 | K | Relay (1.0) Calculated Property |
| Vc | 0.807 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [660.00; 724.87] | J/mol×K | [819.87; 1041.75] |
|
| Cp,gas | 660.00 | J/mol×K | 819.87 | Joback Calculated Property |
| Cp,gas | 673.25 | J/mol×K | 856.85 | Joback Calculated Property |
| Cp,gas | 685.48 | J/mol×K | 893.83 | Joback Calculated Property |
| Cp,gas | 696.71 | J/mol×K | 930.81 | Joback Calculated Property |
| Cp,gas | 706.99 | J/mol×K | 967.79 | Joback Calculated Property |
| Cp,gas | 716.36 | J/mol×K | 1004.77 | Joback Calculated Property |
| Cp,gas | 724.87 | J/mol×K | 1041.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, propyl ester.
Sources
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