- InChI
- InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
- InChI Key
- OJVAMHKKJGICOG-UHFFFAOYSA-N
- Formula
- C6H10O2
- SMILES
- CC(=O)CCC(C)=O
- Molecular Weight1
- 114.14
- Other Names
-
- «alpha»,«beta»-Diacetylethane
- Acetonyl acetone
- Diacetonyl
- 1,2-Diacetylethane
- 2,5-Hexadione
- Hexane-2,5-dione
- Hexanedione-(2,5)
- Acetone, acetonyl-
- HDO
- 2,5-Diketohexane
- CH3COCH2CH2COCH3
- 2,5-Dioxohexane
- NSC 7621
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.4650 | Relay (1.0) Calculated Property | |
| PAff | 892.00 | kJ/mol | NIST |
| BasG | 851.80 | kJ/mol | NIST |
| ΔfG° | -258.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -413.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.945 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 3594.25 | kPa | Joback Calculated Property |
| Inp | [135.50; 932.00] |
|
|
| Inp | 906.00 | NIST | |
| Inp | 920.00 | NIST | |
| Inp | 931.00 | NIST | |
| Inp | 932.00 | NIST | |
| Inp | 925.00 | NIST | |
| Inp | 888.00 | NIST | |
| Inp | 918.00 | NIST | |
| Inp | 918.00 | NIST | |
| Inp | 906.00 | NIST | |
| Inp | 894.00 | NIST | |
| Inp | 890.00 | NIST | |
| Inp | 890.00 | NIST | |
| Inp | 894.00 | NIST | |
| Inp | 894.00 | NIST | |
| Inp | Outlier 135.50 | NIST | |
| Inp | 918.00 | NIST | |
| Inp | 890.00 | NIST | |
| Inp | Outlier 135.50 | NIST | |
| I | [1485.00; 1515.00] |
|
|
| I | 1485.00 | NIST | |
| I | 1515.00 | NIST | |
| I | 1505.00 | NIST | |
| I | 1500.00 | NIST | |
| I | 1500.00 | NIST | |
| I | 1515.00 | NIST | |
| I | 1485.00 | NIST | |
| Tboil | [463.40; 467.15] | K |
|
| Tboil | 467.15 ± 2.00 | K | NIST |
| Tboil | 467.15 ± 3.00 | K | NIST |
| Tboil | 463.40 ± 1.00 | K | NIST |
| Tc | 621.20 | K | Relay (1.0) Calculated Property |
| Tfus | 285.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.366 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.67; 244.69] | J/mol×K | [444.62; 634.39] |
|
| Cp,gas | 193.67 | J/mol×K | 444.62 | Joback Calculated Property |
| Cp,gas | 203.17 | J/mol×K | 476.25 | Joback Calculated Property |
| Cp,gas | 212.26 | J/mol×K | 507.88 | Joback Calculated Property |
| Cp,gas | 220.95 | J/mol×K | 539.50 | Joback Calculated Property |
| Cp,gas | 229.25 | J/mol×K | 571.13 | Joback Calculated Property |
| Cp,gas | 237.16 | J/mol×K | 602.76 | Joback Calculated Property |
| Cp,gas | 244.69 | J/mol×K | 634.39 | Joback Calculated Property |
| η | [0.0003619; 0.0034020] | Pa×s | [257.24; 444.62] |
|
| η | 0.0034020 | Pa×s | 257.24 | Joback Calculated Property |
| η | 0.0019131 | Pa×s | 288.47 | Joback Calculated Property |
| η | 0.0012039 | Pa×s | 319.70 | Joback Calculated Property |
| η | 0.0008227 | Pa×s | 350.93 | Joback Calculated Property |
| η | 0.0005983 | Pa×s | 382.16 | Joback Calculated Property |
| η | 0.0004565 | Pa×s | 413.39 | Joback Calculated Property |
| η | 0.0003619 | Pa×s | 444.62 | Joback Calculated Property |
| ΔvapH | 50.10 | kJ/mol | 430.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 343.70 | K | 1.30 | NIST |
Similar Compounds
Find more compounds similar to 2,5-Hexanedione.
Sources
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