- InChI
- InChI=1S/C13H17NO3/c1-3-17-12(15)8-9-14-13(16)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)
- InChI Key
- SSXFUIIOIDYWMG-UHFFFAOYSA-N
- Formula
- C13H17NO3
- SMILES
- CCOC(=O)CCNC(=O)c1ccc(C)cc1
- Molecular Weight1
- 235.28
- 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 | 0.7090 | Relay (1.0) Calculated Property | |
| ΔfG° | -112.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -536.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.678 | Crippen Calculated Property | |
| McVol | 189.260 | ml/mol | McGowan Calculated Property |
| Pc | 2431.44 | kPa | Joback Calculated Property |
| Inp | 2029.00 | NIST | |
| Tboil | 606.20 | K | Relay (1.0) Calculated Property |
| Tc | 814.37 | K | Relay (1.0) Calculated Property |
| Tfus | 350.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.689 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [513.91; 583.15] | J/mol×K | [708.83; 919.30] | 
|
| Cp,gas | 513.91 | J/mol×K | 708.83 | Joback Calculated Property |
| Cp,gas | 527.62 | J/mol×K | 743.91 | Joback Calculated Property |
| Cp,gas | 540.44 | J/mol×K | 778.99 | Joback Calculated Property |
| Cp,gas | 552.38 | J/mol×K | 814.07 | Joback Calculated Property |
| Cp,gas | 563.47 | J/mol×K | 849.14 | Joback Calculated Property |
| Cp,gas | 573.71 | J/mol×K | 884.22 | Joback Calculated Property |
| Cp,gas | 583.15 | J/mol×K | 919.30 | Joback Calculated Property |
Similar Compounds
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Sources
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