- 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
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -371.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -503.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.63 | kJ/mol | Joback Calculated Property |
| log10WS | -0.06 | Crippen Calculated Property | |
| logPoct/wat | 0.138 | Crippen Calculated Property | |
| McVol | 90.320 | ml/mol | McGowan Calculated Property |
| Pc | 3960.52 | 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 | 634.74 | K | Joback Calculated Property |
| Tfus | 268.20 | K | Joback Calculated Property |
| Vc | 0.345 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [176.41; 220.34] | J/mol×K | [443.96; 634.74] |
|
| Cp,gas | 176.41 | J/mol×K | 443.96 | Joback Calculated Property |
| Cp,gas | 184.43 | J/mol×K | 475.76 | Joback Calculated Property |
| Cp,gas | 192.17 | J/mol×K | 507.55 | Joback Calculated Property |
| Cp,gas | 199.65 | J/mol×K | 539.35 | Joback Calculated Property |
| Cp,gas | 206.83 | J/mol×K | 571.15 | Joback Calculated Property |
| Cp,gas | 213.74 | J/mol×K | 602.95 | Joback Calculated Property |
| Cp,gas | 220.34 | J/mol×K | 634.74 | Joback Calculated Property |
| η | [0.0003266; 0.0025634] | Pa×s | [268.20; 443.96] |
|
| η | 0.0025634 | Pa×s | 268.20 | Joback Calculated Property |
| η | 0.0015356 | Pa×s | 297.49 | Joback Calculated Property |
| η | 0.0010084 | Pa×s | 326.79 | Joback Calculated Property |
| η | 0.0007096 | Pa×s | 356.08 | Joback Calculated Property |
| η | 0.0005268 | Pa×s | 385.37 | Joback Calculated Property |
| η | 0.0004079 | Pa×s | 414.67 | Joback Calculated Property |
| η | 0.0003266 | Pa×s | 443.96 | 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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that the value is more than 2 standard deviations away from the
property mean.