- InChI
- InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
- InChI Key
- OMQHDIHZSDEIFH-UHFFFAOYSA-N
- Formula
- C6H8O3
- SMILES
- CC(=O)C1CCOC1=O
- Molecular Weight1
- 128.13
- CAS
- 517-23-7
- Other Names
-
- 2(3H)-Furanone, 3-acetyldihydro-
- 2-Acetyl-4-hydroxybutyric acid «gamma»-lactone
- 2-Acetyl-«gamma»-butyrolactone
- 2-Oxo-3-acetyltetrahydrofuran
- 2-acetylbutyrolactone
- 3-Acetyl-2(3H)-4,5-dihydrofuranone
- 3-Acetyltetrahydro-2-furanone
- 3-acetyldihydrofuran-2(3H)-one
- Dihydro-3-acetyl-2(3H)-furanone
- NSC 2019
- «alpha»-(2-Hydroxyethyl)acetoacetic acid «gamma»-lactone
- «alpha»-Acetyl-«gamma»-butyrolactone
- «alpha»-Acetyl-«gamma»-hydroxybutyric acid «gamma»-lactone
- «alpha»-Acetylbutyrolactone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboilr : Boiling point at reduced pressure (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 15.40 | kJ/mol | Joback Calculated Property |
| logPoct/wat | 0.138 | Crippen Calculated Property | |
| McVol | 93.550 | ml/mol | McGowan Calculated Property |
| Inp | [1108.00; 1108.00] |
|
|
| Inp | 1108.00 | NIST | |
| Inp | 1108.00 | NIST | |
| Inp | 1108.00 | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [380.70; 404.50] | K | [0.70; 2.40] |
|
| Tboilr | 380.70 | K | 0.70 | NIST |
| Tboilr | 404.50 ± 1.50 | K | 2.40 | NIST |
| Tboilr | 404.00 ± 1.00 | K | 2.40 | NIST |
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 «alpha»-Acetobutyrolactone.
Mixtures
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
- Density, Viscosity, and Vapor-Liquid Equilibrium Data for the Binary Mixture at Atmosphere Pressure: Cyclopropyl Methyl Ketone + 2-Acetylbutyrolactone, Cyclopropyl Methyl Ketone + 5-Chloro-2-pentanone
- Joback Method
- McGowan Method
- NIST Webbook
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