- InChI
- InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
- InChI Key
- KVWWIYGFBYDJQC-UHFFFAOYSA-N
- Formula
- C13H22O3
- SMILES
- CCCCCC1C(=O)CCC1CC(=O)OC
- Molecular Weight1
- 226.31
- CAS
- 24851-98-7
- Other Names
-
- Methyl (3-oxo-2-pentylcyclopentyl)acetate
- Hedione
- Kharismal
- Methyl (2-pentyl-3-oxocyclopentyl)acetate
- Methyl dihydrojasmonate
- Methyl hydrojasmonate
- methyl 3-oxo-2-pentylcyclopentaneacetate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 | 0.5936 | Relay (... Calculated Property | |
| ΔfG° | -269.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -661.11 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 26.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.98 | kJ/mol | Relay (... Calculated Property |
| IE | 9.13 | eV | Relay (... Calculated Property |
| log10WS | -2.98 | Relay (... Calculated Property | |
| logPoct/wat | 2.725 | Crippen Calculated Property | |
| McVol | 192.180 | ml/mol | McGowan Calculated Property |
| Pc | 1996.55 | kPa | Joback Calculated Property |
| Inp | [1648.00; 1650.00] |
|
|
| Inp | 1649.00 | NIST | |
| Inp | 1650.00 | NIST | |
| Inp | 1648.00 | NIST | |
| Inp | 1649.00 | NIST | |
| I | [2229.00; 2276.00] |
|
|
| I | 2237.00 | NIST | |
| I | 2276.00 | NIST | |
| I | 2274.00 | NIST | |
| I | 2262.00 | NIST | |
| I | 2276.00 | NIST | |
| I | 2241.00 | NIST | |
| I | 2265.00 | NIST | |
| I | 2229.00 | NIST | |
| I | 2237.00 | NIST | |
| Tboil | 544.23 | K | Relay (... Calculated Property |
| Tc | 755.83 | K | Relay (... Calculated Property |
| Tfus | 289.37 | K | Relay (... Calculated Property |
| Vc | 0.673 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [544.32; 639.93] | J/mol×K | [651.56; 854.07] |
|
| Cp,gas | 544.32 | J/mol×K | 651.56 | Joback Calculated Property |
| Cp,gas | 562.70 | J/mol×K | 685.31 | Joback Calculated Property |
| Cp,gas | 580.11 | J/mol×K | 719.06 | Joback Calculated Property |
| Cp,gas | 596.55 | J/mol×K | 752.81 | Joback Calculated Property |
| Cp,gas | 612.00 | J/mol×K | 786.57 | Joback Calculated Property |
| Cp,gas | 626.46 | J/mol×K | 820.32 | Joback Calculated Property |
| Cp,gas | 639.93 | J/mol×K | 854.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester.
Sources
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