- InChI
- InChI=1S/C19H38O2/c1-7-8-9-10-11-12-13-17(3)21-18(20)14-16(2)15-19(4,5)6/h16-17H,7-15H2,1-6H3
- InChI Key
- PBWYOKHVLIHEJN-UHFFFAOYSA-N
- Formula
- C19H38O2
- SMILES
-
CCCCCCCCC(C)OC(=O)CC(C)CC(C)(C
)C - Molecular Weight1
- 298.51
- 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).
- IE : Ionization energy (eV).
- 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 | -799.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.55 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 6.131 | Crippen Calculated Property | |
| McVol | 286.010 | ml/mol | McGowan Calculated Property |
| Inp | [1839.00; 1839.00] |
|
|
| Inp | 1839.00 | NIST | |
| Inp | 1839.00 | NIST | |
| Tboil | 547.88 | K | Relay (1.0) Calculated Property |
| Tfus | 248.13 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 |
|---|---|---|---|---|
| Cp,gas | [841.92; 948.72] | J/mol×K | [688.43; 863.61] |
|
| Cp,gas | 841.92 | J/mol×K | 688.43 | Joback Calculated Property |
| Cp,gas | 862.17 | J/mol×K | 717.63 | Joback Calculated Property |
| Cp,gas | 881.39 | J/mol×K | 746.82 | Joback Calculated Property |
| Cp,gas | 899.63 | J/mol×K | 776.02 | Joback Calculated Property |
| Cp,gas | 916.90 | J/mol×K | 805.22 | Joback Calculated Property |
| Cp,gas | 933.26 | J/mol×K | 834.42 | Joback Calculated Property |
| Cp,gas | 948.72 | J/mol×K | 863.61 | Joback Calculated Property |
| η | [0.0000545; 0.0061644] | Pa×s | [318.64; 688.43] |
|
| η | 0.0061644 | Pa×s | 318.64 | Joback Calculated Property |
| η | 0.0014797 | Pa×s | 380.27 | Joback Calculated Property |
| η | 0.0005289 | Pa×s | 441.90 | Joback Calculated Property |
| η | 0.0002432 | Pa×s | 503.54 | Joback Calculated Property |
| η | 0.0001324 | Pa×s | 565.17 | Joback Calculated Property |
| η | 0.0000813 | Pa×s | 626.80 | Joback Calculated Property |
| η | 0.0000545 | Pa×s | 688.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, dec-2-yl 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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