- InChI
- InChI=1S/C22H34BrNO3/c1-4-5-6-7-8-9-10-11-15-27-22(26)20(17(2)3)24-21(25)18-13-12-14-19(23)16-18/h12-14,16-17,20H,4-11,15H2,1-3H3,(H,24,25)
- InChI Key
- DRPWVWMEBOPNPV-UHFFFAOYSA-N
- Formula
- C22H34BrNO3
- SMILES
-
CCCCCCCCCCOC(=O)C(NC(=O)c1cccc
(Br)c1)C(C)C - Molecular Weight1
- 440.41
- 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 | 0.9916 | Relay (1.0) Calculated Property | |
| ΔfG° | -26.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -697.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 115.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.887 | Crippen Calculated Property | |
| McVol | 333.570 | ml/mol | McGowan Calculated Property |
| Pc | 1269.16 | kPa | Joback Calculated Property |
| Inp | [2954.00; 2954.00] |
|
|
| Inp | 2954.00 | NIST | |
| Inp | 2954.00 | NIST | |
| Tboil | 662.50 | K | Relay (1.0) Calculated Property |
| Tc | 904.61 | K | Relay (1.0) Calculated Property |
| Tfus | 355.81 | K | Relay (1.0) Calculated Property |
| Vc | 1.184 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1068.21; 1140.26] | J/mol×K | [980.03; 1202.22] |
|
| Cp,gas | 1068.21 | J/mol×K | 980.03 | Joback Calculated Property |
| Cp,gas | 1083.00 | J/mol×K | 1017.06 | Joback Calculated Property |
| Cp,gas | 1096.58 | J/mol×K | 1054.09 | Joback Calculated Property |
| Cp,gas | 1109.03 | J/mol×K | 1091.13 | Joback Calculated Property |
| Cp,gas | 1120.42 | J/mol×K | 1128.16 | Joback Calculated Property |
| Cp,gas | 1130.81 | J/mol×K | 1165.19 | Joback Calculated Property |
| Cp,gas | 1140.26 | J/mol×K | 1202.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, decyl ester.
Sources
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