- InChI
- InChI=1S/C11H9NO4/c1-8(13)15-7-11(14)16-10-4-2-9(6-12)3-5-10/h2-5H,7H2,1H3
- InChI Key
- XSRCKJYJASEDMN-UHFFFAOYSA-N
- Formula
- C11H9NO4
- SMILES
- CC(=O)OCC(=O)Oc1ccc(C#N)cc1
- Molecular Weight1
- 219.19
- 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° | -190.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -370.03 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.81 | kJ/mol | Joback Calculated Property |
| log10WS | -1.84 | Crippen Calculated Property | |
| logPoct/wat | 1.027 | Crippen Calculated Property | |
| McVol | 158.350 | ml/mol | McGowan Calculated Property |
| Pc | 2796.51 | kPa | Joback Calculated Property |
| Inp | 1662.00 | NIST | |
| Tboil | 737.40 | K | Joback Calculated Property |
| Tc | 964.66 | K | Joback Calculated Property |
| Tfus | 461.98 | K | Joback Calculated Property |
| Vc | 0.618 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [404.23; 452.00] | J/mol×K | [737.40; 964.66] | 
|
| Cp,gas | 404.23 | J/mol×K | 737.40 | Joback Calculated Property |
| Cp,gas | 414.22 | J/mol×K | 775.28 | Joback Calculated Property |
| Cp,gas | 423.40 | J/mol×K | 813.15 | Joback Calculated Property |
| Cp,gas | 431.77 | J/mol×K | 851.03 | Joback Calculated Property |
| Cp,gas | 439.34 | J/mol×K | 888.91 | Joback Calculated Property |
| Cp,gas | 446.08 | J/mol×K | 926.79 | Joback Calculated Property |
| Cp,gas | 452.00 | J/mol×K | 964.66 | Joback Calculated Property |
Similar Compounds
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Sources
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