- InChI
- InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
- InChI Key
- MTZWHHIREPJPTG-UHFFFAOYSA-N
- Formula
- C9H14O
- SMILES
- CC(C)=CC(=O)C=C(C)C
- Molecular Weight1
- 138.21
- Other Names
-
- 2,6-Dimethyl-2,5-heptadien-4-one
- 2,6-dimethylhepta-2,5-dien-4-one
- Diisobutenyl ketone
- Diisopropylidene acetone
- Foron
- NSC 38718
- Phoron
- s-Diisopropylidene acetone
- sym-Diisopropylidene acetone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -173.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.488 | Crippen Calculated Property | |
| McVol | 130.640 | ml/mol | McGowan Calculated Property |
| Pc | 2755.56 | kPa | Joback Calculated Property |
| Inp | 1092.00 | NIST | |
| Ip | [1564.00; 1564.00] |
|
|
| Ip | 1564.00 | NIST | |
| Ip | 1564.00 | NIST | |
| Tboil | [470.15; 470.70] | K |
|
| Tboil | 470.70 | K | NIST |
| Tboil | 470.15 ± 2.00 | K | NIST |
| Tc | 655.79 | K | Relay (1.0) Calculated Property |
| Tfus | [299.00; 301.15] | K |
|
| Tfus | 301.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 299.00 ± 0.50 | K | NIST |
| Tfus | 301.15 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 54.10 | kJ/mol | 393.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [169.63; 410.96] | 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 | -2.56800e+01 | |||
| Coefficient B | 8.70680e-01 | |||
| Coefficient C | -6.19300e-04 | |||
| Coefficient D | 1.85260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 169.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 213.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 250.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 283.90 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 312.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 337.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 359.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 378.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 395.27 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 410.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 101.10] | kPa | [315.00; 470.40] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.65671e+01 | |||
| Coefficient B | -5.20220e+03 | |||
| Coefficient C | -3.51060e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 315.00 | |||
| Temperature range, max. | 470.40 | |||
| Pvap | 0.13 | kPa | 315.00 | Calculated Property |
| Pvap | 0.39 | kPa | 332.27 | Calculated Property |
| Pvap | 1.02 | kPa | 349.53 | Calculated Property |
| Pvap | 2.42 | kPa | 366.80 | Calculated Property |
| Pvap | 5.26 | kPa | 384.07 | Calculated Property |
| Pvap | 10.61 | kPa | 401.33 | Calculated Property |
| Pvap | 20.12 | kPa | 418.60 | Calculated Property |
| Pvap | 36.10 | kPa | 435.87 | Calculated Property |
| Pvap | 61.71 | kPa | 453.13 | Calculated Property |
| Pvap | 101.10 | kPa | 470.40 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,5-Heptadien-4-one, 2,6-dimethyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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