- InChI
- InChI=1S/C7H9NO4/c1-4(9)8-5-2-3-6(10)12-7(5)11/h5H,2-3H2,1H3,(H,8,9)
- InChI Key
- OWOHWGNSBBGHTI-UHFFFAOYSA-N
- Formula
- C7H9NO4
- SMILES
- CC(=O)NC1CCC(=O)OC1=O
- Molecular Weight1
- 171.15
- CAS
- 38628-68-1
- 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).
- 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 | 0.5397 | Relay (1.0) Calculated Property | |
| ΔfG° | -338.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -707.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.69 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.645 | Crippen Calculated Property | |
| McVol | 119.190 | ml/mol | McGowan Calculated Property |
| Pc | 4173.09 | kPa | Joback Calculated Property |
| Tboil | 579.52 | K | Relay (1.0) Calculated Property |
| Tc | 797.49 | K | Relay (1.0) Calculated Property |
| Tfus | 406.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.420 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [323.18; 391.93] | J/mol×K | [645.74; 890.01] | 
|
| Cp,gas | 323.18 | J/mol×K | 645.74 | Joback Calculated Property |
| Cp,gas | 337.15 | J/mol×K | 686.45 | Joback Calculated Property |
| Cp,gas | 350.19 | J/mol×K | 727.16 | Joback Calculated Property |
| Cp,gas | 362.25 | J/mol×K | 767.88 | Joback Calculated Property |
| Cp,gas | 373.27 | J/mol×K | 808.59 | Joback Calculated Property |
| Cp,gas | 383.18 | J/mol×K | 849.30 | Joback Calculated Property |
| Cp,gas | 391.93 | J/mol×K | 890.01 | Joback Calculated Property |
Similar Compounds
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Sources
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