- InChI
- InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
- InChI Key
- DBERHVIZRVGDFO-UHFFFAOYSA-N
- Formula
- C5H8O3
- SMILES
- CC(=O)COC(C)=O
- Molecular Weight1
- 116.12
- CAS
- 592-20-1
- Other Names
-
- 2-Propanone, 1-hydroxy-, acetate
- Acetol acetate
- Acetonyl acetate
- Acetoxyacetone
- Acetoxypropanone
- Acetylmethyl acetate
- O-Acetylacetol
- 1-Acetoxy-2-propanone
- 1-Acetoxyacetone
- 1-Hydroxy-2-propanone acetate
- 2-Oxopropyl acetate
- 1-(Acetyloxy)-2-propanone
- 1-Acetoxy-propan-2-one
- 1-Acetyloxy-propan-2-one
- Acetoxy-2-propanone
- NSC 2298
- NSC 7614
- Hydroxyacetone, acetate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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 | 0.4537 | Relay (1.0) Calculated Property | |
| ΔfG° | -448.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -564.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.138 | Crippen Calculated Property | |
| McVol | 90.320 | ml/mol | McGowan Calculated Property |
| Pc | 3763.78 | kPa | Joback Calculated Property |
| Inp | [821.00; 882.00] |
|
|
| Inp | 840.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 862.00 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | 882.00 | NIST | |
| Inp | 876.00 | NIST | |
| Inp | 861.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 826.00 | NIST | |
| Inp | 870.00 | NIST | |
| Inp | 870.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 869.00 | NIST | |
| Inp | 836.00 | NIST | |
| I | [1454.00; 1484.00] |
|
|
| I | 1478.00 | NIST | |
| I | 1477.00 | NIST | |
| I | 1477.00 | NIST | |
| I | 1469.00 | NIST | |
| I | 1484.00 | NIST | |
| I | 1484.00 | NIST | |
| I | 1483.00 | NIST | |
| I | 1465.00 | NIST | |
| I | Outlier 1454.00 | NIST | |
| I | 1470.00 | NIST | |
| I | 1483.00 | NIST | |
| I | 1467.00 | NIST | |
| I | 1478.00 | NIST | |
| I | 1484.00 | NIST | |
| Tboil | 447.00 | K | NIST |
| Tc | 613.32 | K | Relay (1.0) Calculated Property |
| Tfus | 268.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.347 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.99; 219.14] | J/mol×K | [426.09; 613.26] |
|
| Cp,gas | 173.99 | J/mol×K | 426.09 | Joback Calculated Property |
| Cp,gas | 182.30 | J/mol×K | 457.28 | Joback Calculated Property |
| Cp,gas | 190.30 | J/mol×K | 488.48 | Joback Calculated Property |
| Cp,gas | 197.99 | J/mol×K | 519.67 | Joback Calculated Property |
| Cp,gas | 205.36 | J/mol×K | 550.87 | Joback Calculated Property |
| Cp,gas | 212.41 | J/mol×K | 582.06 | Joback Calculated Property |
| Cp,gas | 219.14 | J/mol×K | 613.26 | Joback Calculated Property |
| η | [0.0003114; 0.0042738] | Pa×s | [238.37; 426.09] |
|
| η | 0.0042738 | Pa×s | 238.37 | Joback Calculated Property |
| η | 0.0021441 | Pa×s | 269.66 | Joback Calculated Property |
| η | 0.0012416 | Pa×s | 300.94 | Joback Calculated Property |
| η | 0.0007969 | Pa×s | 332.23 | Joback Calculated Property |
| η | 0.0005520 | Pa×s | 363.52 | Joback Calculated Property |
| η | 0.0004053 | Pa×s | 394.80 | Joback Calculated Property |
| η | 0.0003114 | Pa×s | 426.09 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 347.00 | K | 2.40 | NIST |
Similar Compounds
Find more compounds similar to 2-Propanone, 1-(acetyloxy)-.
Sources
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