- InChI
- InChI=1S/C16H23NO3/c1-3-5-6-13-7-9-14(10-8-13)16(19)17-12-11-15(18)20-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,17,19)
- InChI Key
- IZRFWMMBBHOWSW-UHFFFAOYSA-N
- Formula
- C16H23NO3
- SMILES
- CCCCc1ccc(C(=O)NCCC(=O)OCC)cc1
- Molecular Weight1
- 277.36
- 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 | 0.8232 | Relay (1.0) Calculated Property | |
| ΔfG° | -86.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -593.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.712 | Crippen Calculated Property | |
| McVol | 231.530 | ml/mol | McGowan Calculated Property |
| Pc | 1864.33 | kPa | Joback Calculated Property |
| Inp | 2328.00 | NIST | |
| Tboil | 629.06 | K | Relay (1.0) Calculated Property |
| Tc | 839.41 | K | Relay (1.0) Calculated Property |
| Tfus | 316.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.848 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [676.89; 751.49] | J/mol×K | [777.47; 981.54] | 
|
| Cp,gas | 676.89 | J/mol×K | 777.47 | Joback Calculated Property |
| Cp,gas | 691.69 | J/mol×K | 811.48 | Joback Calculated Property |
| Cp,gas | 705.50 | J/mol×K | 845.49 | Joback Calculated Property |
| Cp,gas | 718.36 | J/mol×K | 879.50 | Joback Calculated Property |
| Cp,gas | 730.30 | J/mol×K | 913.51 | Joback Calculated Property |
| Cp,gas | 741.33 | J/mol×K | 947.53 | Joback Calculated Property |
| Cp,gas | 751.49 | J/mol×K | 981.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(4-butylbenzoyl)-, ethyl ester.
Sources
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