- InChI
- InChI=1S/C18H27NO3/c1-4-15-7-9-16(10-8-15)18(21)19-12-11-17(20)22-13-5-6-14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,21)
- InChI Key
- MCFDIPXWAVUTGP-UHFFFAOYSA-N
- Formula
- C18H27NO3
- SMILES
-
CCc1ccc(C(=O)NCCC(=O)OCCCC(C)C
)cc1 - Molecular Weight1
- 305.41
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -72.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -498.98 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.55 | kJ/mol | Joback Calculated Property |
| log10WS | -4.59 | Crippen Calculated Property | |
| logPoct/wat | 3.348 | Crippen Calculated Property | |
| McVol | 259.710 | ml/mol | McGowan Calculated Property |
| Pc | 1600.00 | kPa | Joback Calculated Property |
| Inp | 2480.00 | NIST | |
| Tboil | 822.79 | K | Joback Calculated Property |
| Tc | 1027.52 | K | Joback Calculated Property |
| Tfus | 491.31 | K | Joback Calculated Property |
| Vc | 0.995 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [791.25; 868.72] | J/mol×K | [822.79; 1027.52] | 
|
| Cp,gas | 791.25 | J/mol×K | 822.79 | Joback Calculated Property |
| Cp,gas | 806.73 | J/mol×K | 856.91 | Joback Calculated Property |
| Cp,gas | 821.14 | J/mol×K | 891.03 | Joback Calculated Property |
| Cp,gas | 834.52 | J/mol×K | 925.15 | Joback Calculated Property |
| Cp,gas | 846.88 | J/mol×K | 959.28 | Joback Calculated Property |
| Cp,gas | 858.27 | J/mol×K | 993.40 | Joback Calculated Property |
| Cp,gas | 868.72 | J/mol×K | 1027.52 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(4-ethylbenzoyl)-, isohexyl ester.
Sources
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