- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [359.15; 855.44] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.40840e+01 | |||
| Coefficient B | 1.60672e+00 | |||
| Coefficient C | -9.30200e-04 | |||
| Coefficient D | 1.93000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 359.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 446.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 524.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 593.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 654.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 707.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 753.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 792.90 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 826.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 855.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0101470; 0.0001332] | Pa×s | [284.83; 557.63] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.34481e+01 | |||
| Coefficient B | 2.52290e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 284.83 | |||
| Temperature range, max. | 557.63 | |||
| η | 0.0101470 | Pa×s | 284.83 | Calculated Property |
| η | 0.0043286 | Pa×s | 315.14 | Calculated Property |
| η | 0.0021443 | Pa×s | 345.45 | Calculated Property |
| η | 0.0011897 | Pa×s | 375.76 | Calculated Property |
| η | 0.0007208 | Pa×s | 406.07 | Calculated Property |
| η | 0.0004681 | Pa×s | 436.38 | Calculated Property |
| η | 0.0003216 | Pa×s | 466.69 | Calculated Property |
| η | 0.0002313 | Pa×s | 497.00 | Calculated Property |
| η | 0.0001727 | Pa×s | 527.31 | Calculated Property |
| η | 0.0001332 | Pa×s | 557.63 | 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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