- InChI
- InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
- InChI Key
- KOKPBCHLPVDQTK-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- COC(C)(C)CC(C)=O
- Molecular Weight1
- 130.19
- CAS
- 107-70-0
- Other Names
-
- 2-Pentanone, 4-methyl-4-methoxy
- 4-Methoxy-4-methyl-2-pentanone
- 4-Methoxy-4-methylpentan-2-one
- 4-Methyl-4-methoxy-2-pentanone
- Pent-Oxone Solvent
- Pentoxone
- UN 2293
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point 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 | -450.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.15 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.390 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Inp | [877.00; 910.00] |
|
|
| Inp | 910.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 877.00 | NIST | |
| Inp | 877.00 | NIST | |
| Tboil | 429.36 | K | Relay (1.0) Calculated Property |
| Tfus | 206.34 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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 |
|---|---|---|---|---|
| Cp,gas | [241.05; 306.89] | J/mol×K | [432.62; 620.42] |
|
| Cp,gas | 241.05 | J/mol×K | 432.62 | Joback Calculated Property |
| Cp,gas | 253.38 | J/mol×K | 463.92 | Joback Calculated Property |
| Cp,gas | 265.15 | J/mol×K | 495.22 | Joback Calculated Property |
| Cp,gas | 276.37 | J/mol×K | 526.52 | Joback Calculated Property |
| Cp,gas | 287.06 | J/mol×K | 557.82 | Joback Calculated Property |
| Cp,gas | 297.22 | J/mol×K | 589.12 | Joback Calculated Property |
| Cp,gas | 306.89 | J/mol×K | 620.42 | Joback Calculated Property |
| η | [0.0002778; 0.0047587] | Pa×s | [243.23; 432.62] |
|
| η | 0.0047587 | Pa×s | 243.23 | Joback Calculated Property |
| η | 0.0022582 | Pa×s | 274.80 | Joback Calculated Property |
| η | 0.0012495 | Pa×s | 306.36 | Joback Calculated Property |
| η | 0.0007722 | Pa×s | 337.93 | Joback Calculated Property |
| η | 0.0005181 | Pa×s | 369.49 | Joback Calculated Property |
| η | 0.0003702 | Pa×s | 401.06 | Joback Calculated Property |
| η | 0.0002778 | Pa×s | 432.62 | Joback Calculated Property |
| ΔvapH | 45.00 | kJ/mol | 383.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.63] | kPa | [316.15; 461.42] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.40164e+01 | |||
| Coefficient B | -3.33712e+03 | |||
| Coefficient C | -7.80650e+01 | |||
| Temperature range, min. | 316.15 | |||
| Temperature range, max. | 461.42 | |||
| Pvap | 1.00 | kPa | 316.15 | Calculated Property |
| Pvap | 2.43 | kPa | 332.29 | Calculated Property |
| Pvap | 5.33 | kPa | 348.43 | Calculated Property |
| Pvap | 10.69 | kPa | 364.57 | Calculated Property |
| Pvap | 19.89 | kPa | 380.71 | Calculated Property |
| Pvap | 34.76 | kPa | 396.86 | Calculated Property |
| Pvap | 57.56 | kPa | 413.00 | Calculated Property |
| Pvap | 91.01 | kPa | 429.14 | Calculated Property |
| Pvap | 138.21 | kPa | 445.28 | Calculated Property |
| Pvap | 202.63 | kPa | 461.42 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Pentanone, 4-methoxy-4-methyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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