- InChI
- InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h3H,2,4H2,1H3
- InChI Key
- DOSOPEZOHKMQPJ-UHFFFAOYSA-N
- Formula
- C6H8O2
- SMILES
- CC1=CCCC(=O)O1
- Molecular Weight1
- 112.13
- CAS
- 3740-59-8
- Other Names
-
- 6-Methyl-3,4-dihydropyran-2-one
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | -323.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.46 | kJ/mol | Joback Calculated Property |
| IE | 9.04 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.227 | Crippen Calculated Property | |
| McVol | 87.680 | ml/mol | McGowan Calculated Property |
| I | [1585.00; 1585.00] |
|
|
| I | 1585.00 | NIST | |
| I | 1585.00 | NIST | |
| Tboil | 481.07 | K | Relay (1.0) Calculated Property |
| Tfus | 251.11 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 355.70 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [114.58; 277.50] | 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 | -1.63800e+01 | |||
| Coefficient B | 5.71320e-01 | |||
| Coefficient C | -3.57440e-04 | |||
| Coefficient D | 8.00000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 114.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 144.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 170.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 194.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 214.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 231.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 246.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 258.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 268.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 277.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0025718; 0.0003080] | Pa×s | [231.65; 430.88] |
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 | -1.05534e+01 | |||
| Coefficient B | 1.06332e+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. | 231.65 | |||
| Temperature range, max. | 430.88 | |||
| η | 0.0025718 | Pa×s | 231.65 | Calculated Property |
| η | 0.0017233 | Pa×s | 253.79 | Calculated Property |
| η | 0.0012313 | Pa×s | 275.92 | Calculated Property |
| η | 0.0009248 | Pa×s | 298.06 | Calculated Property |
| η | 0.0007227 | Pa×s | 320.20 | Calculated Property |
| η | 0.0005830 | Pa×s | 342.33 | Calculated Property |
| η | 0.0004828 | Pa×s | 364.47 | Calculated Property |
| η | 0.0004085 | Pa×s | 386.61 | Calculated Property |
| η | 0.0003520 | Pa×s | 408.74 | Calculated Property |
| η | 0.0003080 | Pa×s | 430.88 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Dihydro-6-methyl-2H-pyran-2-one.
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
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