- InChI
- InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3
- InChI Key
- AHLDCEZSQNGEFT-UHFFFAOYSA-N
- Formula
- C6H8O3
- SMILES
- CC(=O)C1CCC(=O)O1
- Molecular Weight1
- 128.13
- Other Names
-
- 5-Acetyldihydro-2(3H)-furanone
- 4-Hydroxy-5-ketohexanoic acid lactone
- Solerone
- Hexanoic acid, 4-hydroxy-5-oxo-, lactone
- 5-acetyldihydrofuran-2(3H)-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -517.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.281 | Crippen Calculated Property | |
| McVol | 93.550 | ml/mol | McGowan Calculated Property |
| Inp | [1299.00; 1300.00] |
|
|
| Inp | 1300.00 | NIST | |
| Inp | 1299.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Ip | [2013.00; 2098.00] |
|
|
| Ip | 2098.00 | NIST | |
| Ip | 2096.00 | NIST | |
| Ip | 2013.00 | NIST | |
| Ip | 2026.00 | NIST | |
| Ip | 2026.00 | NIST | |
| Ip | 2013.00 | NIST | |
| Tboil | 524.24 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [126.58; 305.74] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.00400e+01 | |||
| Coefficient B | 6.41920e-01 | |||
| Coefficient C | -4.09500e-04 | |||
| Coefficient D | 9.33600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 126.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 159.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 189.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 236.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 255.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 271.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 305.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024573; 0.0005196] | Pa×s | [267.58; 459.49] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -9.72898e+00 | |||
| Coefficient B | 9.95470e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 267.58 | |||
| Temperature range, max. | 459.49 | |||
| η | 0.0024573 | Pa×s | 267.58 | Calculated Property |
| η | 0.0018672 | Pa×s | 288.90 | Calculated Property |
| η | 0.0014735 | Pa×s | 310.23 | Calculated Property |
| η | 0.0011987 | Pa×s | 331.55 | Calculated Property |
| η | 0.0009998 | Pa×s | 352.87 | Calculated Property |
| η | 0.0008513 | Pa×s | 374.20 | Calculated Property |
| η | 0.0007376 | Pa×s | 395.52 | Calculated Property |
| η | 0.0006485 | Pa×s | 416.85 | Calculated Property |
| η | 0.0005773 | Pa×s | 438.17 | Calculated Property |
| η | 0.0005196 | Pa×s | 459.49 | Calculated Property |
Similar Compounds
Find more compounds similar to 2(3H)-FURANONE, 5-ACETYLDIHYDRO-.
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
- Joback Method
- McGowan Method
- NIST Webbook
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