- InChI
- InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
- InChI Key
- GUARKOVVHJSMRW-UHFFFAOYSA-N
- Formula
- C7H12O2
- SMILES
- CCC(C(C)=O)C(C)=O
- Molecular Weight1
- 128.17
- CAS
- 1540-34-7
- Other Names
-
- 3-Acetyl-2-pentanone
- 3-Ethyl-2,4-pentanedione
- 3-Ethylacetylacetone
- 3-ethylpentane-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).
- Pvap : Vapor pressure (kPa).
- 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 | 0.4090 | Relay (1.0) Calculated Property | |
| ΔfG° | -252.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -439.70 | kJ/mol | NIST |
| ΔfusH° | 13.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.191 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3243.03 | kPa | Joback Calculated Property |
| Tboil | 444.17 | K | Relay (1.0) Calculated Property |
| Tc | 630.56 | K | Relay (1.0) Calculated Property |
| Tfus | 257.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.390 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 353.70 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.51; 359.04] | 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 | 9.56100e+00 | |||
| Coefficient B | 6.18760e-01 | |||
| Coefficient C | -3.22800e-04 | |||
| Coefficient D | 5.35200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 221.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 250.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 275.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 316.35 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.98 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 347.15 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 359.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0049833; 0.0003467] | Pa×s | [253.51; 461.37] |
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 | -1.12176e+01 | |||
| Coefficient B | 1.49976e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 253.51 | |||
| Temperature range, max. | 461.37 | |||
| η | 0.0049833 | Pa×s | 253.51 | Calculated Property |
| η | 0.0030408 | Pa×s | 276.61 | Calculated Property |
| η | 0.0020023 | Pa×s | 299.70 | Calculated Property |
| η | 0.0013997 | Pa×s | 322.80 | Calculated Property |
| η | 0.0010264 | Pa×s | 345.89 | Calculated Property |
| η | 0.0007824 | Pa×s | 368.99 | Calculated Property |
| η | 0.0006158 | Pa×s | 392.08 | Calculated Property |
| η | 0.0004978 | Pa×s | 415.18 | Calculated Property |
| η | 0.0004115 | Pa×s | 438.28 | Calculated Property |
| η | 0.0003467 | Pa×s | 461.37 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [338.32; 464.78] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.61017e+01 | |||
| Coefficient B | -4.29528e+03 | |||
| Coefficient C | -6.67090e+01 | |||
| Temperature range, min. | 338.32 | |||
| Temperature range, max. | 464.78 | |||
| Pvap | 1.33 | kPa | 338.32 | Calculated Property |
| Pvap | 2.90 | kPa | 352.37 | Calculated Property |
| Pvap | 5.87 | kPa | 366.42 | Calculated Property |
| Pvap | 11.16 | kPa | 380.47 | Calculated Property |
| Pvap | 20.06 | kPa | 394.52 | Calculated Property |
| Pvap | 34.38 | kPa | 408.58 | Calculated Property |
| Pvap | 56.46 | kPa | 422.63 | Calculated Property |
| Pvap | 89.28 | kPa | 436.68 | Calculated Property |
| Pvap | 136.54 | kPa | 450.73 | Calculated Property |
| Pvap | 202.64 | kPa | 464.78 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-Pentanedione, 3-ethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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