- InChI
- InChI=1S/C15H21NO3/c1-11(2)10-19-14(17)7-8-16-15(18)13-6-4-5-12(3)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,18)
- InChI Key
- FOUDYOJQINQPBV-UHFFFAOYSA-N
- Formula
- C15H21NO3
- SMILES
-
Cc1cccc(C(=O)NCCC(=O)OCC(C)C)c
1 - Molecular Weight1
- 263.33
- 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 | 0.7608 | Relay (1.0) Calculated Property | |
| ΔfG° | -97.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -581.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.314 | Crippen Calculated Property | |
| McVol | 217.440 | ml/mol | McGowan Calculated Property |
| Pc | 2043.76 | kPa | Joback Calculated Property |
| Inp | 2156.00 | NIST | |
| Tboil | 620.26 | K | Relay (1.0) Calculated Property |
| Tc | 831.04 | K | Relay (1.0) Calculated Property |
| Tfus | 321.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.791 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [622.01; 695.89] | J/mol×K | [754.15; 962.94] | 
|
| Cp,gas | 622.01 | J/mol×K | 754.15 | Joback Calculated Property |
| Cp,gas | 636.72 | J/mol×K | 788.95 | Joback Calculated Property |
| Cp,gas | 650.44 | J/mol×K | 823.75 | Joback Calculated Property |
| Cp,gas | 663.19 | J/mol×K | 858.55 | Joback Calculated Property |
| Cp,gas | 675.00 | J/mol×K | 893.35 | Joback Calculated Property |
| Cp,gas | 685.89 | J/mol×K | 928.15 | Joback Calculated Property |
| Cp,gas | 695.89 | J/mol×K | 962.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(3-methylbenzoyl)-, isobutyl ester.
Sources
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