- InChI
- InChI=1S/C14H22O3/c1-10(15)6-5-7-12-13(2,3)8-11(16)9-14(12,4)17/h5,11,16-17H,6,8-9H2,1-4H3
- InChI Key
- UFTGCZKPHFKGLA-UHFFFAOYSA-N
- Formula
- C14H22O3
- SMILES
-
CC(=O)CC=C=C1C(C)(C)CC(O)CC1(C
)O - Molecular Weight1
- 238.32
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -163.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -466.40 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.59 | kJ/mol | Joback Calculated Property |
| log10WS | -3.09 | Crippen Calculated Property | |
| logPoct/wat | 1.979 | Crippen Calculated Property | |
| McVol | 201.970 | ml/mol | McGowan Calculated Property |
| Pc | 2589.85 | kPa | Joback Calculated Property |
| I | [3165.00; 3170.00] |
|
|
| I | 3170.00 | NIST | |
| I | 3165.00 | NIST | |
| I | 3165.00 | NIST | |
| I | 3170.00 | NIST | |
| Tboil | 778.55 | K | Joback Calculated Property |
| Tc | 980.39 | K | Joback Calculated Property |
| Tfus | 482.68 | K | Joback Calculated Property |
| Vc | 0.753 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [615.66; 708.19] | J/mol×K | [778.55; 980.39] |
|
| Cp,gas | 615.66 | J/mol×K | 778.55 | Joback Calculated Property |
| Cp,gas | 630.78 | J/mol×K | 812.19 | Joback Calculated Property |
| Cp,gas | 645.82 | J/mol×K | 845.83 | Joback Calculated Property |
| Cp,gas | 660.93 | J/mol×K | 879.47 | Joback Calculated Property |
| Cp,gas | 676.27 | J/mol×K | 913.11 | Joback Calculated Property |
| Cp,gas | 691.97 | J/mol×K | 946.75 | Joback Calculated Property |
| Cp,gas | 708.19 | J/mol×K | 980.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to grasshopper ketone.
Sources
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