- InChI
- InChI=1S/C23H36BrNO3/c1-4-5-6-7-8-9-10-11-12-16-28-23(27)21(18(2)3)25-22(26)19-14-13-15-20(24)17-19/h13-15,17-18,21H,4-12,16H2,1-3H3,(H,25,26)
- InChI Key
- QNLMGQYEAWHWHQ-UHFFFAOYSA-N
- Formula
- C23H36BrNO3
- SMILES
-
CCCCCCCCCCCOC(=O)C(NC(=O)c1ccc
c(Br)c1)C(C)C - Molecular Weight1
- 454.44
- 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).
- 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 | 1.0291 | Relay (1.0) Calculated Property | |
| ΔfG° | -18.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -719.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 120.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.277 | Crippen Calculated Property | |
| McVol | 347.660 | ml/mol | McGowan Calculated Property |
| Pc | 1186.60 | kPa | Joback Calculated Property |
| Tboil | 669.34 | K | Relay (1.0) Calculated Property |
| Tc | 911.33 | K | Relay (1.0) Calculated Property |
| Tfus | 356.54 | K | Relay (1.0) Calculated Property |
| Vc | 1.238 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1129.15; 1202.21] | J/mol×K | [1002.91; 1228.53] | 
|
| Cp,gas | 1129.15 | J/mol×K | 1002.91 | Joback Calculated Property |
| Cp,gas | 1144.18 | J/mol×K | 1040.51 | Joback Calculated Property |
| Cp,gas | 1157.98 | J/mol×K | 1078.12 | Joback Calculated Property |
| Cp,gas | 1170.60 | J/mol×K | 1115.72 | Joback Calculated Property |
| Cp,gas | 1182.13 | J/mol×K | 1153.32 | Joback Calculated Property |
| Cp,gas | 1192.65 | J/mol×K | 1190.93 | Joback Calculated Property |
| Cp,gas | 1202.21 | J/mol×K | 1228.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, undecyl ester.
Sources
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