- InChI
- InChI=1S/C22H44O2/c1-7-8-9-10-11-12-13-14-15-16-20(3)24-21(23)17-19(2)18-22(4,5)6/h19-20H,7-18H2,1-6H3
- InChI Key
- NPOOIXIPKJMPFC-UHFFFAOYSA-N
- Formula
- C22H44O2
- SMILES
-
CCCCCCCCCCCC(C)OC(=O)CC(C)CC(C
)(C)C - Molecular Weight1
- 340.58
- 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 | -860.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.62 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 7.301 | Crippen Calculated Property | |
| McVol | 328.280 | ml/mol | McGowan Calculated Property |
| Inp | [2132.00; 2132.00] |
|
|
| Inp | 2132.00 | NIST | |
| Inp | 2132.00 | NIST | |
| Tboil | 578.85 | K | Relay (1.0) Calculated Property |
| Tfus | 262.76 | 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 | [486.43; 1164.98] | 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 | -1.95380e+01 | |||
| Coefficient B | 2.17672e+00 | |||
| Coefficient C | -1.25660e-03 | |||
| Coefficient D | 2.64400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 486.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 604.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 710.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 804.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 887.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 960.11 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1023.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1077.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1124.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1164.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0037083; 0.0000651] | Pa×s | [352.45; 654.39] |
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 | -1.43583e+01 | |||
| Coefficient B | 3.08786e+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. | 352.45 | |||
| Temperature range, max. | 654.39 | |||
| η | 0.0037083 | Pa×s | 352.45 | Calculated Property |
| η | 0.0017317 | Pa×s | 386.00 | Calculated Property |
| η | 0.0009134 | Pa×s | 419.55 | Calculated Property |
| η | 0.0005296 | Pa×s | 453.10 | Calculated Property |
| η | 0.0003311 | Pa×s | 486.65 | Calculated Property |
| η | 0.0002199 | Pa×s | 520.20 | Calculated Property |
| η | 0.0001535 | Pa×s | 553.74 | Calculated Property |
| η | 0.0001116 | Pa×s | 587.29 | Calculated Property |
| η | 0.0000840 | Pa×s | 620.84 | Calculated Property |
| η | 0.0000651 | Pa×s | 654.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, tridec-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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