- InChI
- InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
- InChI Key
- YKFKEYKJGVSEIX-UHFFFAOYSA-N
- Formula
- C10H18O
- SMILES
- CC(C)(C)C1CCC(=O)CC1
- Molecular Weight1
- 154.25
- CAS
- 98-53-3
- Other Names
-
- 4-t-Butylcyclohexanone
- 4-tert-Butylcyclohexanone
- C 64
- Cyclohexanone, 4-tert-butyl-
- Cyclohexanone, p-tert-butyl-
- NSC 73717
- p-tert-Butylcyclohexanone
- «gamma»-tert-Butylcyclohexanone
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3554 | Relay (1.0) Calculated Property | |
| ΔfusH° | 5.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.04 | eV | NIST |
| logPoct/wat | 2.792 | Crippen Calculated Property | |
| McVol | 142.470 | ml/mol | McGowan Calculated Property |
| Pc | 2715.50 | kPa | Joback Calculated Property |
| Inp | [1208.00; 1208.00] |
|
|
| Inp | 1208.00 | NIST | |
| Inp | 1208.00 | NIST | |
| Ip | 1645.00 | NIST | |
| Tboil | 496.49 | K | Relay (1.0) Calculated Property |
| Tc | 704.25 | K | Relay (1.0) Calculated Property |
| Tfus | [321.20; 322.15] | K |
|
| Tfus | 322.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 321.20 ± 3.00 | K | NIST |
Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [364.20; 387.70] | K | [1.00; 2.70] |
|
| Tboilr | 364.20 | K | 1.00 | NIST |
| Tboilr | 384.00 ± 1.00 | K | 2.40 | NIST |
| Tboilr | 387.70 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [184.41; 520.91] | 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 | -5.98500e+01 | |||
| Coefficient B | 1.03346e+00 | |||
| Coefficient C | -5.29000e-04 | |||
| Coefficient D | 7.63000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 184.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 242.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 295.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 342.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 384.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 420.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 452.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 479.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 502.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 520.91 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [357.78; 524.64] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38300e+01 | |||
| Coefficient B | -3.83144e+03 | |||
| Coefficient C | -7.48620e+01 | |||
| Temperature range, min. | 357.78 | |||
| Temperature range, max. | 524.64 | |||
| Pvap | 1.33 | kPa | 357.78 | Calculated Property |
| Pvap | 3.07 | kPa | 376.32 | Calculated Property |
| Pvap | 6.40 | kPa | 394.86 | Calculated Property |
| Pvap | 12.33 | kPa | 413.40 | Calculated Property |
| Pvap | 22.20 | kPa | 431.94 | Calculated Property |
| Pvap | 37.70 | kPa | 450.48 | Calculated Property |
| Pvap | 60.91 | kPa | 469.02 | Calculated Property |
| Pvap | 94.27 | kPa | 487.56 | Calculated Property |
| Pvap | 140.51 | kPa | 506.10 | Calculated Property |
| Pvap | 202.66 | kPa | 524.64 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanone, 4-(1,1-dimethylethyl)-.
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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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