- InChI
- InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
- InChI Key
- CHCCBPDEADMNCI-UHFFFAOYSA-N
- Formula
- C6H8O
- SMILES
- CC1=CC(=O)CC1
- Molecular Weight1
- 96.13
- CAS
- 2758-18-1
- Other Names
-
- 1-Methyl-1-cyclopenten-3-one
- 1-methyl-2-cyclopenten-3-one
- 3-Methyl-2-cyclopentenone
- 3-methyl-2-cyclopenten-1-one
- 3-methylcyclopent-2-enone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- Ip : 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 4.50 | kJ/mol | Joback Calculated Property |
| IE | 9.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.296 | Crippen Calculated Property | |
| McVol | 81.810 | ml/mol | McGowan Calculated Property |
| Inp | [154.17; 976.00] |
|
|
| Inp | 923.00 | NIST | |
| Inp | 923.00 | NIST | |
| Inp | 973.00 | NIST | |
| Inp | 969.00 | NIST | |
| Inp | 920.00 | NIST | |
| Inp | 923.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 976.00 | NIST | |
| Inp | 973.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | Outlier 154.17 | NIST | |
| Inp | Outlier 154.17 | NIST | |
| Ip | [1498.00; 1513.00] |
|
|
| Ip | 1498.00 | NIST | |
| Ip | 1513.00 | NIST | |
| Ip | 1501.00 | NIST | |
| Ip | 1513.00 | NIST | |
| Ip | 1507.00 | NIST | |
| Ip | 1500.00 | NIST | |
| Ip | 1506.00 | NIST | |
| Tboil | 430.70 | K | NIST |
| Tfus | 275.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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 | 52.40 | kJ/mol | 298.15 | Energetic vs structural study of two biomass degradation derivatives: 2-Cyclopentenone and 3-methyl-2-cyclopentenone |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 347.20 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [99.72; 270.30] | 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 | -1.04800e+01 | |||
| Coefficient B | 4.48220e-01 | |||
| Coefficient C | -1.61640e-04 | |||
| Coefficient D | -5.80000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 99.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 127.60 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 153.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 176.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 198.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 217.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 233.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 248.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 260.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 270.30 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclopenten-1-one, 3-methyl-.
Mixtures
- Ethyl Acetate + 2-Cyclopenten-1-one, 3-methyl- + Water
- Propane, 2-methoxy-2-methyl- + 2-Cyclopenten-1-one, 3-methyl- + Water
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)
- 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
- Energetic vs structural study of two biomass degradation derivatives: 2-Cyclopentenone and 3-methyl-2-cyclopentenone
- Liquid-Liquid Equilibria for the Ternary Systems Water + 3-Methyl-2-cyclopentenone with Ethyl Acetate or Methyl tert-Butyl Ether at 293.2 K
- Joback Method
- McGowan Method
- NIST Webbook
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