- InChI
- InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3
- InChI Key
- LKOKKQDYMZUSCG-UHFFFAOYSA-N
- Formula
- C9H14O
- SMILES
- CC1=CC(C)(C)CC(=O)C1
- Molecular Weight1
- 138.21
- CAS
- 471-01-2
- Other Names
-
- «beta»-Isophorone
- «beta»-Phorone
- 3,5,5-Trimethyl-3-cyclohexene-1-one
- 3,5,5-Trimethylcyclohex-3-en-1-one
- 3,5,5-trimethyl-3-cyclohexen-1-one
- 3,5,5-Trimethylcyclohex-3-enone
- 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 | 0.3325 | Relay (... Calculated Property | |
| ΔfG° | -58.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -165.27 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 4.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.61 | kJ/mol | Relay (... Calculated Property |
| IE | 8.84 | eV | Relay (... Calculated Property |
| log10WS | -1.97 | Relay (... Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 124.080 | ml/mol | McGowan Calculated Property |
| Pc | 3170.40 | kPa | Joback Calculated Property |
| Inp | [1042.50; 1044.00] |
|
|
| Inp | 1044.00 | NIST | |
| Inp | 1042.50 | NIST | |
| Inp | 1044.00 | NIST | |
| Inp | 1044.00 | NIST | |
| Inp | 1042.50 | NIST | |
| I | [1402.00; 1429.00] |
|
|
| I | 1416.00 | NIST | |
| I | 1416.00 | NIST | |
| I | 1408.00 | NIST | |
| I | 1402.00 | NIST | |
| I | 1402.00 | NIST | |
| I | Outlier 1429.00 | NIST | |
| I | 1410.00 | NIST | |
| I | 1402.00 | NIST | |
| I | 1402.00 | NIST | |
| I | 1420.00 | NIST | |
| I | 1408.00 | NIST | |
| I | 1416.00 | NIST | |
| Tboil | 459.09 | K | Relay (... Calculated Property |
| Tc | 662.01 | K | Relay (... Calculated Property |
| Tfus | 302.58 | K | Relay (... Calculated Property |
| Vc | 0.423 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [275.69; 361.03] | J/mol×K | [497.07; 727.23] |
|
| Cp,gas | 275.69 | J/mol×K | 497.07 | Joback Calculated Property |
| Cp,gas | 291.98 | J/mol×K | 535.43 | Joback Calculated Property |
| Cp,gas | 307.32 | J/mol×K | 573.79 | Joback Calculated Property |
| Cp,gas | 321.80 | J/mol×K | 612.15 | Joback Calculated Property |
| Cp,gas | 335.52 | J/mol×K | 650.51 | Joback Calculated Property |
| Cp,gas | 348.57 | J/mol×K | 688.87 | Joback Calculated Property |
| Cp,gas | 361.03 | J/mol×K | 727.23 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Cyclohexen-1-one, 3,5,5-trimethyl-.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.