- InChI
- InChI=1S/C12H22ClNO3/c1-3-4-9-17-12(16)10(2)14-11(15)7-5-6-8-13/h10H,3-9H2,1-2H3,(H,14,15)
- InChI Key
- FSJRFDUSDJCEDT-UHFFFAOYSA-N
- Formula
- C12H22ClNO3
- SMILES
- CCCCOC(=O)C(C)NC(=O)CCCCCl
- Molecular Weight1
- 263.76
- 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 | 0.7563 | Relay (1.0) Calculated Property | |
| ΔfG° | -237.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -775.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.244 | Crippen Calculated Property | |
| McVol | 211.170 | ml/mol | McGowan Calculated Property |
| Pc | 1928.74 | kPa | Joback Calculated Property |
| Inp | [1953.00; 1953.00] |
|
|
| Inp | 1953.00 | NIST | |
| Inp | 1953.00 | NIST | |
| Tboil | 553.64 | K | Relay (1.0) Calculated Property |
| Tc | 766.82 | K | Relay (1.0) Calculated Property |
| Tfus | 308.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.768 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [573.47; 646.48] | J/mol×K | [691.28; 878.43] |
|
| Cp,gas | 573.47 | J/mol×K | 691.28 | Joback Calculated Property |
| Cp,gas | 587.46 | J/mol×K | 722.47 | Joback Calculated Property |
| Cp,gas | 600.71 | J/mol×K | 753.66 | Joback Calculated Property |
| Cp,gas | 613.22 | J/mol×K | 784.86 | Joback Calculated Property |
| Cp,gas | 625.01 | J/mol×K | 816.05 | Joback Calculated Property |
| Cp,gas | 636.09 | J/mol×K | 847.24 | Joback Calculated Property |
| Cp,gas | 646.48 | J/mol×K | 878.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(5-chlorovaleryl)-, butyl ester.
Sources
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