- InChI
- InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
- InChI Key
- SKCYVGUCBRYGTE-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CCC(=O)C(O)CC
- Molecular Weight1
- 116.16
- Other Names
-
- 3-Hexanone, 4-hydroxy-
- Ethyl «alpha»-hydroxypropyl ketone
- 3-Hydroxy-4-hexanone
- Propioin
- Propionoin
- 4-hydroxyhexan-3-one
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-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 | 0.5739 | Relay (1.0) Calculated Property | |
| ΔfG° | -268.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -461.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.41 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.736 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3759.17 | kPa | Joback Calculated Property |
| Inp | [846.00; 846.00] |
|
|
| Inp | 846.00 | NIST | |
| Inp | 846.00 | NIST | |
| Tboil | 435.61 | K | Relay (1.0) Calculated Property |
| Tc | 632.93 | K | Relay (1.0) Calculated Property |
| Tfus | 310.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.381 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 337.00 ± 1.00 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.88; 337.10] | 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 | 8.40200e+00 | |||
| Coefficient B | 5.85740e-01 | |||
| Coefficient C | -3.17500e-04 | |||
| Coefficient D | 6.04600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 178.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 234.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 257.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 278.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 296.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 325.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 337.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0437428; 0.0002619] | Pa×s | [253.13; 460.23] |
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 | -1.45030e+01 | |||
| Coefficient B | 2.87900e+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. | 253.13 | |||
| Temperature range, max. | 460.23 | |||
| η | 0.0437428 | Pa×s | 253.13 | Calculated Property |
| η | 0.0169551 | Pa×s | 276.14 | Calculated Property |
| η | 0.0076035 | Pa×s | 299.15 | Calculated Property |
| η | 0.0038237 | Pa×s | 322.16 | Calculated Property |
| η | 0.0021074 | Pa×s | 345.17 | Calculated Property |
| η | 0.0012513 | Pa×s | 368.18 | Calculated Property |
| η | 0.0007900 | Pa×s | 391.19 | Calculated Property |
| η | 0.0005249 | Pa×s | 414.21 | Calculated Property |
| η | 0.0003641 | Pa×s | 437.22 | Calculated Property |
| η | 0.0002619 | Pa×s | 460.23 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hydroxy-3-hexanone.
Sources
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