- InChI
- InChI=1S/C16H32O2/c1-7-8-9-10-14(3)18-15(17)11-13(2)12-16(4,5)6/h13-14H,7-12H2,1-6H3
- InChI Key
- JCMIYHNMLWJKNR-UHFFFAOYSA-N
- Formula
- C16H32O2
- SMILES
- CCCCCC(C)OC(=O)CC(C)CC(C)(C)C
- Molecular Weight1
- 256.42
- 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 | -741.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.53 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.961 | Crippen Calculated Property | |
| McVol | 243.740 | ml/mol | McGowan Calculated Property |
| Inp | [1547.00; 1547.00] |
|
|
| Inp | 1547.00 | NIST | |
| Inp | 1547.00 | NIST | |
| Tboil | 508.07 | K | Relay (1.0) Calculated Property |
| Tfus | 232.48 | 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 | [670.37; 773.12] | J/mol×K | [619.79; 796.61] |
|
| Cp,gas | 670.37 | J/mol×K | 619.79 | Joback Calculated Property |
| Cp,gas | 689.80 | J/mol×K | 649.26 | Joback Calculated Property |
| Cp,gas | 708.27 | J/mol×K | 678.73 | Joback Calculated Property |
| Cp,gas | 725.81 | J/mol×K | 708.20 | Joback Calculated Property |
| Cp,gas | 742.44 | J/mol×K | 737.67 | Joback Calculated Property |
| Cp,gas | 758.20 | J/mol×K | 767.14 | Joback Calculated Property |
| Cp,gas | 773.12 | J/mol×K | 796.61 | Joback Calculated Property |
| η | [0.0000846; 0.0101470] | Pa×s | [284.83; 619.79] |
|
| η | 0.0101470 | Pa×s | 284.83 | Joback Calculated Property |
| η | 0.0023764 | Pa×s | 340.66 | Joback Calculated Property |
| η | 0.0008376 | Pa×s | 396.48 | Joback Calculated Property |
| η | 0.0003819 | Pa×s | 452.31 | Joback Calculated Property |
| η | 0.0002069 | Pa×s | 508.14 | Joback Calculated Property |
| η | 0.0001266 | Pa×s | 563.96 | Joback Calculated Property |
| η | 0.0000846 | Pa×s | 619.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, hept-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
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