- InChI
- InChI=1S/C12H24O3/c1-10(9-12(2,3)4)8-11(13)15-7-6-14-5/h10H,6-9H2,1-5H3
- InChI Key
- XXBNJKDXVHKMTA-UHFFFAOYSA-N
- Formula
- C12H24O3
- SMILES
- COCCOC(=O)CC(C)CC(C)(C)C
- Molecular Weight1
- 216.32
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -748.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.17 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.638 | Crippen Calculated Property | |
| McVol | 193.250 | ml/mol | McGowan Calculated Property |
| Inp | [1359.00; 1359.00] |
|
|
| Inp | 1359.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Tboil | 495.19 | K | Relay (1.0) Calculated Property |
| Tc | 680.69 | K | Relay (1.0) Calculated Property |
| Tfus | 235.96 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [290.01; 667.03] | 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 | 1.67340e+01 | |||
| Coefficient B | 1.15760e+00 | |||
| Coefficient C | -5.98400e-04 | |||
| Coefficient D | 9.11000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 290.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 355.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 414.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 466.84 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 513.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 554.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 589.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 620.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 645.95 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 667.03 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065966; 0.0001652] | Pa×s | [276.98; 510.91] |
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 | -1.30742e+01 | |||
| Coefficient B | 2.23053e+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. | 276.98 | |||
| Temperature range, max. | 510.91 | |||
| η | 0.0065966 | Pa×s | 276.98 | Calculated Property |
| η | 0.0033058 | Pa×s | 302.97 | Calculated Property |
| η | 0.0018478 | Pa×s | 328.96 | Calculated Property |
| η | 0.0011246 | Pa×s | 354.96 | Calculated Property |
| η | 0.0007325 | Pa×s | 380.95 | Calculated Property |
| η | 0.0005039 | Pa×s | 406.94 | Calculated Property |
| η | 0.0003626 | Pa×s | 432.93 | Calculated Property |
| η | 0.0002709 | Pa×s | 458.93 | Calculated Property |
| η | 0.0002087 | Pa×s | 484.92 | Calculated Property |
| η | 0.0001652 | Pa×s | 510.91 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methoxyethyl 3,5,5-trimethylhexanoate.
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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