- InChI
- InChI=1S/C18H27NO3/c1-5-15-8-10-16(11-9-15)17(20)19-14(4)18(21)22-12-6-7-13(2)3/h8-11,13-14H,5-7,12H2,1-4H3,(H,19,20)
- InChI Key
- UFTBUEAUQACHEZ-UHFFFAOYSA-N
- Formula
- C18H27NO3
- SMILES
-
CCc1ccc(C(=O)NC(C)C(=O)OCCCC(C
)C)cc1 - Molecular Weight1
- 305.41
- 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 | 0.8103 | Relay (1.0) Calculated Property | |
| ΔfG° | -74.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -652.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.347 | Crippen Calculated Property | |
| McVol | 259.710 | ml/mol | McGowan Calculated Property |
| Pc | 1610.29 | kPa | Joback Calculated Property |
| Inp | 2375.00 | NIST | |
| Tboil | 616.95 | K | Relay (1.0) Calculated Property |
| Tc | 844.58 | K | Relay (1.0) Calculated Property |
| Tfus | 333.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.937 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [791.78; 869.75] | J/mol×K | [822.35; 1029.42] | 
|
| Cp,gas | 791.78 | J/mol×K | 822.35 | Joback Calculated Property |
| Cp,gas | 807.44 | J/mol×K | 856.86 | Joback Calculated Property |
| Cp,gas | 821.98 | J/mol×K | 891.37 | Joback Calculated Property |
| Cp,gas | 835.45 | J/mol×K | 925.88 | Joback Calculated Property |
| Cp,gas | 847.88 | J/mol×K | 960.39 | Joback Calculated Property |
| Cp,gas | 859.30 | J/mol×K | 994.91 | Joback Calculated Property |
| Cp,gas | 869.75 | J/mol×K | 1029.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(4-ethylbenzoyl)-, isohexyl ester.
Sources
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