- InChI
- InChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h14-15,19H,6-13,16-18H2,1-5H3/b15-14+
- InChI Key
- CBQKZGDNXBUUSF-CCEZHUSRSA-N
- Formula
- C21H40O2
- SMILES
-
CCCCCCCCCC=CCOC(=O)CC(C)CC(C)(
C)C - Molecular Weight1
- 324.54
- 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° | 42.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.46 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.689 | Crippen Calculated Property | |
| McVol | 309.890 | ml/mol | McGowan Calculated Property |
| Inp | [2138.00; 2138.00] |
|
|
| Inp | 2138.00 | NIST | |
| Inp | 2138.00 | NIST | |
| Tboil | 581.57 | K | Relay (1.0) Calculated Property |
| Tc | 772.32 | K | Relay (1.0) Calculated Property |
| Tfus | 248.55 | 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 | [947.45; 1052.58] | J/mol×K | [756.66; 937.94] |
|
| Cp,gas | 947.45 | J/mol×K | 756.66 | Joback Calculated Property |
| Cp,gas | 967.34 | J/mol×K | 786.87 | Joback Calculated Property |
| Cp,gas | 986.22 | J/mol×K | 817.09 | Joback Calculated Property |
| Cp,gas | 1004.14 | J/mol×K | 847.30 | Joback Calculated Property |
| Cp,gas | 1021.14 | J/mol×K | 877.51 | Joback Calculated Property |
| Cp,gas | 1037.27 | J/mol×K | 907.73 | Joback Calculated Property |
| Cp,gas | 1052.58 | J/mol×K | 937.94 | Joback Calculated Property |
| η | [0.0000418; 0.0018574] | Pa×s | [380.93; 756.66] |
|
| η | 0.0018574 | Pa×s | 380.93 | Joback Calculated Property |
| η | 0.0006315 | Pa×s | 443.55 | Joback Calculated Property |
| η | 0.0002804 | Pa×s | 506.17 | Joback Calculated Property |
| η | 0.0001489 | Pa×s | 568.79 | Joback Calculated Property |
| η | 0.0000896 | Pa×s | 631.42 | Joback Calculated Property |
| η | 0.0000591 | Pa×s | 694.04 | Joback Calculated Property |
| η | 0.0000418 | Pa×s | 756.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, dodec-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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