- InChI
- InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
- InChI Key
- ZPSJGADGUYYRKE-UHFFFAOYSA-N
- Formula
- C5H4O2
- SMILES
- O=c1cccco1
- Molecular Weight1
- 96.08
- CAS
- 504-31-4
- Other Names
-
- «alpha»-Pyrone
- Coumalin
- 2-Pyranone
- 2-Pyrone
- 2,4-Pentadienoic acid, 5-hydroxy-, «delta»-lactone
- 2H-Pyran, 2-oxo-
- Pyran-2-one
- 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.
- I : Polar retention indices.
- 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 | 0.3469 | Relay (1.0) Calculated Property | |
| ΔfG° | -171.47 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -210.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 66.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.640 | Crippen Calculated Property | |
| McVol | 69.290 | ml/mol | McGowan Calculated Property |
| Pc | 5064.90 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [973.00; 983.00] |
|
|
| Inp | 973.00 | NIST | |
| Inp | 978.00 | NIST | |
| Inp | 983.00 | NIST | |
| Inp | 973.00 | NIST | |
| I | 1505.00 | NIST | |
| Tboil | 480.70 | K | NIST |
| Tc | 619.29 | K | Relay (1.0) Calculated Property |
| Tfus | 256.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.249 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 375.70 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to 2H-Pyran-2-one.
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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