- InChI
- InChI=1S/C13H16BrNO3/c1-8(2)11(13(17)18-3)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,1-3H3,(H,15,16)
- InChI Key
- QXKARJNTOKUFPX-UHFFFAOYSA-N
- Formula
- C13H16BrNO3
- SMILES
-
COC(=O)C(NC(=O)c1ccc(Br)cc1)C(
C)C - Molecular Weight1
- 314.18
- 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 | 0.6323 | Relay (1.0) Calculated Property | |
| ΔfG° | -102.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -495.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.376 | Crippen Calculated Property | |
| McVol | 206.760 | ml/mol | McGowan Calculated Property |
| Pc | 2648.83 | kPa | Joback Calculated Property |
| Inp | 2039.00 | NIST | |
| Tboil | 597.80 | K | Relay (1.0) Calculated Property |
| Tc | 831.28 | K | Relay (1.0) Calculated Property |
| Tfus | 402.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.698 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [550.99; 612.43] | J/mol×K | [774.11; 1002.03] | 
|
| Cp,gas | 550.99 | J/mol×K | 774.11 | Joback Calculated Property |
| Cp,gas | 563.60 | J/mol×K | 812.10 | Joback Calculated Property |
| Cp,gas | 575.21 | J/mol×K | 850.08 | Joback Calculated Property |
| Cp,gas | 585.86 | J/mol×K | 888.07 | Joback Calculated Property |
| Cp,gas | 595.59 | J/mol×K | 926.06 | Joback Calculated Property |
| Cp,gas | 604.43 | J/mol×K | 964.05 | Joback Calculated Property |
| Cp,gas | 612.43 | J/mol×K | 1002.03 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to l-Valine, N-(4-bromobenzoyl)-, methyl ester.
Sources
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