- InChI
- InChI=1S/C12H24O2/c1-9(2)14-11(13)7-10(3)8-12(4,5)6/h9-10H,7-8H2,1-6H3
- InChI Key
- DPRDCWLARMPWSR-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CC(CC(=O)OC(C)C)CC(C)(C)C
- Molecular Weight1
- 200.32
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 | -659.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.84 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.400 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Inp | 1184.00 | NIST | |
| Tboil | 436.34 | K | Relay (1.0) Calculated Property |
| Tfus | 237.42 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 |
|---|---|---|---|---|
| Cp,gas | [467.59; 559.65] | J/mol×K | [546.14; 731.94] | 
|
| Cp,gas | 467.59 | J/mol×K | 546.14 | Joback Calculated Property |
| Cp,gas | 484.95 | J/mol×K | 577.11 | Joback Calculated Property |
| Cp,gas | 501.47 | J/mol×K | 608.07 | Joback Calculated Property |
| Cp,gas | 517.18 | J/mol×K | 639.04 | Joback Calculated Property |
| Cp,gas | 532.09 | J/mol×K | 670.00 | Joback Calculated Property |
| Cp,gas | 546.24 | J/mol×K | 700.97 | Joback Calculated Property |
| Cp,gas | 559.65 | J/mol×K | 731.94 | Joback Calculated Property |
| η | [0.0001540; 0.0083365] | Pa×s | [269.58; 546.14] |
|
| η | 0.0083365 | Pa×s | 269.58 | Joback Calculated Property |
| η | 0.0026373 | Pa×s | 315.67 | Joback Calculated Property |
| η | 0.0011187 | Pa×s | 361.77 | Joback Calculated Property |
| η | 0.0005760 | Pa×s | 407.86 | Joback Calculated Property |
| η | 0.0003394 | Pa×s | 453.95 | Joback Calculated Property |
| η | 0.0002205 | Pa×s | 500.05 | Joback Calculated Property |
| η | 0.0001540 | Pa×s | 546.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, isopropyl ester.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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