- InChI
- InChI=1S/C16H30O5/c1-8-16(9-2,13(17)19-10-3)14(18)21-12(4)11-20-15(5,6)7/h12H,8-11H2,1-7H3
- InChI Key
- TWOPSTSLOZAQRH-UHFFFAOYSA-N
- Formula
- C16H30O5
- SMILES
-
CCOC(=O)C(CC)(CC)C(=O)OC(C)COC
(C)(C)C - Molecular Weight1
- 302.41
- 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).
- 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 | -1151.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.30 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.103 | Crippen Calculated Property | |
| McVol | 257.050 | ml/mol | McGowan Calculated Property |
| Inp | [1645.00; 1645.00] |
|
|
| Inp | 1645.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Tboil | 552.48 | K | Relay (1.0) Calculated Property |
| Tfus | 280.66 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 | [389.75; 882.97] | 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 | 1.40340e+01 | |||
| Coefficient B | 1.60864e+00 | |||
| Coefficient C | -8.93200e-04 | |||
| Coefficient D | 1.53500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 389.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 478.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 557.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 626.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 688.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 741.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 786.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 825.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 857.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 882.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024533; 0.0000675] | Pa×s | [366.81; 618.59] |
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 | -1.48362e+01 | |||
| Coefficient B | 3.23743e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 366.81 | |||
| Temperature range, max. | 618.59 | |||
| η | 0.0024533 | Pa×s | 366.81 | Calculated Property |
| η | 0.0013126 | Pa×s | 394.79 | Calculated Property |
| η | 0.0007629 | Pa×s | 422.76 | Calculated Property |
| η | 0.0004743 | Pa×s | 450.74 | Calculated Property |
| η | 0.0003117 | Pa×s | 478.71 | Calculated Property |
| η | 0.0002146 | Pa×s | 506.69 | Calculated Property |
| η | 0.0001536 | Pa×s | 534.67 | Calculated Property |
| η | 0.0001137 | Pa×s | 562.64 | Calculated Property |
| η | 0.0000866 | Pa×s | 590.62 | Calculated Property |
| η | 0.0000675 | Pa×s | 618.59 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, ethyl 1-tert-butyloxyprop-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
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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