- InChI
- InChI=1S/C10H11NO6/c1-15-8(12)5-11-9(13)6-3-4-7(17-6)10(14)16-2/h3-4H,5H2,1-2H3,(H,11,13)
- InChI Key
- ZNLNZQWJHIPKRQ-UHFFFAOYSA-N
- Formula
- C10H11NO6
- SMILES
- COC(=O)CNC(=O)c1ccc(C(=O)OC)o1
- Molecular Weight1
- 241.20
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.7752 | Relay (1.0) Calculated Property | |
| ΔfG° | -511.69 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -918.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.031 | Crippen Calculated Property | |
| McVol | 164.600 | ml/mol | McGowan Calculated Property |
| Pc | 2559.68 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1845.00 | NIST | |
| Tboil | 591.62 | K | Relay (1.0) Calculated Property |
| Tc | 805.34 | K | Relay (1.0) Calculated Property |
| Tfus | 408.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.632 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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