- 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.
- Ip : 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 | |
| Ip | [1454.00; 1484.00] |
|
|
| Ip | 1478.00 | NIST | |
| Ip | 1477.00 | NIST | |
| Ip | 1477.00 | NIST | |
| Ip | 1469.00 | NIST | |
| Ip | 1484.00 | NIST | |
| Ip | 1484.00 | NIST | |
| Ip | 1483.00 | NIST | |
| Ip | 1465.00 | NIST | |
| Ip | Outlier 1454.00 | NIST | |
| Ip | 1470.00 | NIST | |
| Ip | 1483.00 | NIST | |
| Ip | 1467.00 | NIST | |
| Ip | 1478.00 | NIST | |
| Ip | 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 |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 347.00 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [128.81; 274.41] | 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 | 3.11110e+01 | |||
| Coefficient B | 3.96040e-01 | |||
| Coefficient C | -1.34900e-04 | |||
| Coefficient D | -1.78400e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 128.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 153.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.27 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 196.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 215.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 231.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 245.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 257.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 267.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 274.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042738; 0.0003038] | Pa×s | [238.37; 429.28] |
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 | -1.14004e+01 | |||
| Coefficient B | 1.41715e+03 | |||
| 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. | 238.37 | |||
| Temperature range, max. | 429.28 | |||
| η | 0.0042738 | Pa×s | 238.37 | Calculated Property |
| η | 0.0026292 | Pa×s | 259.58 | Calculated Property |
| η | 0.0017407 | Pa×s | 280.79 | Calculated Property |
| η | 0.0012211 | Pa×s | 302.01 | Calculated Property |
| η | 0.0008975 | Pa×s | 323.22 | Calculated Property |
| η | 0.0006851 | Pa×s | 344.43 | Calculated Property |
| η | 0.0005396 | Pa×s | 365.64 | Calculated Property |
| η | 0.0004363 | Pa×s | 386.86 | Calculated Property |
| η | 0.0003607 | Pa×s | 408.07 | Calculated Property |
| η | 0.0003038 | Pa×s | 429.28 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanone, 1-(acetyloxy)-.
Sources
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