- InChI
- InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
- InChI Key
- POSWICCRDBKBMH-UHFFFAOYSA-N
- Formula
- C9H16O
- SMILES
- CC1CC(=O)CC(C)(C)C1
- Molecular Weight1
- 140.22
- CAS
- 873-94-9
- Other Names
-
- (dl) 3,5,5-trimethylcyclohexanone
- 3,3,5-Trimethylcyclohexan-1-one
- 3,3,5-Trimethylcyclohexanone
- 3,3,5-trimethyi-cyclohexanone
- Dihydroisophorone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -318.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 5.18 | kJ/mol | Joback Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.402 | Crippen Calculated Property | |
| McVol | 128.380 | ml/mol | McGowan Calculated Property |
| Inp | [1285.00; 1285.00] |
|
|
| Inp | 1285.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Tboil | 458.11 | K | Relay (1.0) Calculated Property |
| Tfus | 273.74 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 39.30 | kJ/mol | 443.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [162.99; 481.84] | 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 | -7.85200e+01 | |||
| Coefficient B | 1.07806e+00 | |||
| Coefficient C | -7.80000e-04 | |||
| Coefficient D | 2.62300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 162.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 216.86 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 264.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 305.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 342.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 375.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 404.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 431.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 457.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 481.84 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.16; 202.66] | kPa | [305.72; 502.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38745e+01 | |||
| Coefficient B | -3.70503e+03 | |||
| Coefficient C | -6.96280e+01 | |||
| Temperature range, min. | 305.72 | |||
| Temperature range, max. | 502.31 | |||
| Pvap | 0.16 | kPa | 305.72 | Calculated Property |
| Pvap | 0.61 | kPa | 327.56 | Calculated Property |
| Pvap | 1.88 | kPa | 349.41 | Calculated Property |
| Pvap | 4.91 | kPa | 371.25 | Calculated Property |
| Pvap | 11.25 | kPa | 393.09 | Calculated Property |
| Pvap | 23.22 | kPa | 414.94 | Calculated Property |
| Pvap | 43.96 | kPa | 436.78 | Calculated Property |
| Pvap | 77.47 | kPa | 458.62 | Calculated Property |
| Pvap | 128.54 | kPa | 480.47 | Calculated Property |
| Pvap | 202.66 | kPa | 502.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanone, 3,3,5-trimethyl-.
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
- The Yaws Handbook of Vapor Pressure
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