- InChI
- InChI=1S/C20H30BrNO3/c1-4-5-6-7-8-9-13-25-20(24)18(15(2)3)22-19(23)16-11-10-12-17(21)14-16/h10-12,14-15,18H,4-9,13H2,1-3H3,(H,22,23)
- InChI Key
- QVDXYLQVRLVOEC-UHFFFAOYSA-N
- Formula
- C20H30BrNO3
- SMILES
-
CCCCCCCCOC(=O)C(NC(=O)c1cccc(B
r)c1)C(C)C - Molecular Weight1
- 412.36
- 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 | 0.9136 | Relay (1.0) Calculated Property | |
| ΔfG° | -43.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -655.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.107 | Crippen Calculated Property | |
| McVol | 305.390 | ml/mol | McGowan Calculated Property |
| Pc | 1462.37 | kPa | Joback Calculated Property |
| Inp | [2750.00; 2750.00] |
|
|
| Inp | 2750.00 | NIST | |
| Inp | 2750.00 | NIST | |
| Tboil | 648.65 | K | Relay (1.0) Calculated Property |
| Tc | 890.52 | K | Relay (1.0) Calculated Property |
| Tfus | 354.03 | K | Relay (1.0) Calculated Property |
| Vc | 1.075 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [948.05; 1018.26] | J/mol×K | [934.27; 1152.41] |
|
| Cp,gas | 948.05 | J/mol×K | 934.27 | Joback Calculated Property |
| Cp,gas | 962.40 | J/mol×K | 970.63 | Joback Calculated Property |
| Cp,gas | 975.61 | J/mol×K | 1006.98 | Joback Calculated Property |
| Cp,gas | 987.75 | J/mol×K | 1043.34 | Joback Calculated Property |
| Cp,gas | 998.86 | J/mol×K | 1079.70 | Joback Calculated Property |
| Cp,gas | 1009.01 | J/mol×K | 1116.06 | Joback Calculated Property |
| Cp,gas | 1018.26 | J/mol×K | 1152.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, octyl ester.
Sources
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