- InChI
- InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3
- InChI Key
- FPKISACHVIIMRA-UHFFFAOYSA-N
- Formula
- C9H16O
- SMILES
- CC(C)C1CCC(=O)CC1
- Molecular Weight1
- 140.23
- CAS
- 5432-85-9
- Other Names
-
- 4-isopropylcyclohexan-1-one
- Cyclohexanone, 4-(1-methylethyl)-
- Cyclohexanone, 4-isopropyl-
- ω : Acentric Factor.
- 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 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 | 0.3719 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -278.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 6.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.402 | Crippen Calculated Property | |
| McVol | 128.380 | ml/mol | McGowan Calculated Property |
| Pc | 2973.04 | kPa | Joback Calculated Property |
| Inp | 1182.00 | NIST | |
| Ip | [1571.00; 1571.00] |
|
|
| Ip | 1571.00 | NIST | |
| Ip | 1571.00 | NIST | |
| Tboil | 478.77 | K | Relay (1.0) Calculated Property |
| Tc | 690.49 | K | Relay (1.0) Calculated Property |
| Tfus | 238.94 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [368.00; 412.70] | K | [2.30; 13.30] |
|
| Tboilr | 368.00 ± 1.00 | K | 2.30 | NIST |
| Tboilr | 412.70 | K | 13.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [164.34; 468.39] | 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 | -3.61500e+01 | |||
| Coefficient B | 8.18540e-01 | |||
| Coefficient C | -3.06000e-04 | |||
| Coefficient D | -8.00000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 164.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 214.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 261.11 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 303.31 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 341.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 375.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 404.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 430.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 451.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 468.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [362.32; 495.13] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.61205e+01 | |||
| Coefficient B | -4.52411e+03 | |||
| Coefficient C | -7.65780e+01 | |||
| Temperature range, min. | 362.32 | |||
| Temperature range, max. | 495.13 | |||
| Pvap | 1.33 | kPa | 362.32 | Calculated Property |
| Pvap | 2.90 | kPa | 377.08 | Calculated Property |
| Pvap | 5.87 | kPa | 391.83 | Calculated Property |
| Pvap | 11.15 | kPa | 406.59 | Calculated Property |
| Pvap | 20.05 | kPa | 421.35 | Calculated Property |
| Pvap | 34.36 | kPa | 436.10 | Calculated Property |
| Pvap | 56.43 | kPa | 450.86 | Calculated Property |
| Pvap | 89.25 | kPa | 465.62 | Calculated Property |
| Pvap | 136.52 | kPa | 480.37 | Calculated Property |
| Pvap | 202.65 | kPa | 495.13 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-ISOPROPYLCYCLOHEXANONE.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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