- InChI
- InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3
- InChI Key
- HHWWWZQYHPFCBY-UHFFFAOYSA-N
- Formula
- C7H6O4
- SMILES
- COC(=O)c1ccc(=O)oc1
- Molecular Weight1
- 154.12
- CAS
- 6018-41-3
- Other Names
-
- 5-(Carbomethoxy)-2-pyrone
- Coumalic acid methyl ester
- Glutaconic acid, 4-(hydroxymethylene)-, «delta»-lactone, methyl ester
- Methyl coumalate
- Methyl 2-oxo-2H-pyran-5-carboxylate
- Methyl 2-pyrone-5-carboxylate
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5336 | Relay (1.0) Calculated Property | |
| ΔfG° | -386.67 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -562.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 81.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.426 | Crippen Calculated Property | |
| McVol | 104.910 | ml/mol | McGowan Calculated Property |
| Pc | 3697.55 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 542.71 | K | Relay (1.0) Calculated Property |
| Tc | 694.17 | K | Relay (1.0) Calculated Property |
| Tfus | 348.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 452.20 | K | 8.00 | NIST |
Similar Compounds
Find more compounds similar to 2H-Pyran-5-carboxylic acid, 2-oxo-, methyl ester.
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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