- InChI
- InChI=1S/C20H38O2/c1-6-7-8-9-10-11-12-13-14-15-22-19(21)16-18(2)17-20(3,4)5/h13-14,18H,6-12,15-17H2,1-5H3/b14-13+
- InChI Key
- VTNXLIHCQGNOCF-BUHFOSPRSA-N
- Formula
- C20H38O2
- SMILES
-
CCCCCCCCC=CCOC(=O)CC(C)CC(C)(C
)C - Molecular Weight1
- 310.51
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 41.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.28 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.299 | Crippen Calculated Property | |
| McVol | 295.800 | ml/mol | McGowan Calculated Property |
| Inp | [2034.00; 2034.00] |
|
|
| Inp | 2034.00 | NIST | |
| Inp | 2034.00 | NIST | |
| Tboil | 571.64 | K | Relay (1.0) Calculated Property |
| Tc | 762.29 | K | Relay (1.0) Calculated Property |
| Tfus | 243.90 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [878.44; 982.78] | J/mol×K | [715.91; 893.85] |
|
| Cp,gas | 878.44 | J/mol×K | 715.91 | Joback Calculated Property |
| Cp,gas | 898.24 | J/mol×K | 745.57 | Joback Calculated Property |
| Cp,gas | 917.02 | J/mol×K | 775.22 | Joback Calculated Property |
| Cp,gas | 934.82 | J/mol×K | 804.88 | Joback Calculated Property |
| Cp,gas | 951.68 | J/mol×K | 834.54 | Joback Calculated Property |
| Cp,gas | 967.65 | J/mol×K | 864.19 | Joback Calculated Property |
| Cp,gas | 982.78 | J/mol×K | 893.85 | Joback Calculated Property |
| η | [0.0000436; 0.0035048] | Pa×s | [339.83; 715.91] |
|
| η | 0.0035048 | Pa×s | 339.83 | Joback Calculated Property |
| η | 0.0009547 | Pa×s | 402.51 | Joback Calculated Property |
| η | 0.0003692 | Pa×s | 465.19 | Joback Calculated Property |
| η | 0.0001789 | Pa×s | 527.87 | Joback Calculated Property |
| η | 0.0001011 | Pa×s | 590.55 | Joback Calculated Property |
| η | 0.0000638 | Pa×s | 653.23 | Joback Calculated Property |
| η | 0.0000436 | Pa×s | 715.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, undec-2-en-1-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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