- InChI
- InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3
- InChI Key
- ILPNRWUGFSPGAA-UHFFFAOYSA-N
- Formula
- C7H12O2
- SMILES
- CCCC(=O)CC(C)=O
- Molecular Weight1
- 128.17
- CAS
- 7307-02-0
- Other Names
-
- Butanoylacetone
- Butyrylacetone
- heptane-2,4-dione
- 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.
- 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 | 0.4632 | Relay (1.0) Calculated Property | |
| ΔfG° | -249.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -432.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.335 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3213.68 | kPa | Joback Calculated Property |
| Inp | [977.42; 991.08] |
|
|
| Inp | 977.42 | NIST | |
| Inp | 982.81 | NIST | |
| Inp | 983.82 | NIST | |
| Inp | 991.08 | NIST | |
| Tboil | 447.20 | K | NIST |
| Tc | 643.96 | K | Relay (1.0) Calculated Property |
| Tfus | 282.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 343.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.83; 358.50] | 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 | 1.12430e+01 | |||
| Coefficient B | 6.12840e-01 | |||
| Coefficient C | -3.19600e-04 | |||
| Coefficient D | 5.40200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 221.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 249.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 274.44 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 296.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 315.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 358.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0035564; 0.0003720] | Pa×s | [268.51; 458.73] |
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 | -1.10836e+01 | |||
| Coefficient B | 1.46194e+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. | 268.51 | |||
| Temperature range, max. | 458.73 | |||
| η | 0.0035564 | Pa×s | 268.51 | Calculated Property |
| η | 0.0023904 | Pa×s | 289.65 | Calculated Property |
| η | 0.0016959 | Pa×s | 310.78 | Calculated Property |
| η | 0.0012569 | Pa×s | 331.92 | Calculated Property |
| η | 0.0009656 | Pa×s | 353.05 | Calculated Property |
| η | 0.0007642 | Pa×s | 374.19 | Calculated Property |
| η | 0.0006201 | Pa×s | 395.32 | Calculated Property |
| η | 0.0005140 | Pa×s | 416.46 | Calculated Property |
| η | 0.0004339 | Pa×s | 437.60 | Calculated Property |
| η | 0.0003720 | Pa×s | 458.73 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Heptanedione.
Sources
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