- InChI
- InChI=1S/C17H32O4/c1-8-17(9-2,14(18)20-10-3)15(19)21-12-13(4)11-16(5,6)7/h13H,8-12H2,1-7H3
- InChI Key
- NKOWZVXFTIZKQH-UHFFFAOYSA-N
- Formula
- C17H32O4
- SMILES
-
CCOC(=O)C(CC)(CC)C(=O)OCC(C)CC
(C)(C)C - Molecular Weight1
- 300.44
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1036.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.65 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.971 | Crippen Calculated Property | |
| McVol | 265.270 | ml/mol | McGowan Calculated Property |
| Inp | [1660.00; 1660.00] |
|
|
| Inp | 1660.00 | NIST | |
| Inp | 1660.00 | NIST | |
| Tboil | 563.19 | K | Relay (1.0) Calculated Property |
| Tfus | 283.59 | 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 | [395.56; 916.06] | 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 | -1.23750e+01 | |||
| Coefficient B | 1.76684e+00 | |||
| Coefficient C | -1.05860e-03 | |||
| Coefficient D | 2.20200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 395.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 489.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 573.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 647.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 711.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 766.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 814.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 854.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 888.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 916.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0035653; 0.0000774] | Pa×s | [355.85; 618.46] |
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 | -1.46558e+01 | |||
| Coefficient B | 3.20950e+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. | 355.85 | |||
| Temperature range, max. | 618.46 | |||
| η | 0.0035653 | Pa×s | 355.85 | Calculated Property |
| η | 0.0017999 | Pa×s | 385.03 | Calculated Property |
| η | 0.0010005 | Pa×s | 414.21 | Calculated Property |
| η | 0.0006009 | Pa×s | 443.39 | Calculated Property |
| η | 0.0003843 | Pa×s | 472.57 | Calculated Property |
| η | 0.0002589 | Pa×s | 501.74 | Calculated Property |
| η | 0.0001822 | Pa×s | 530.92 | Calculated Property |
| η | 0.0001329 | Pa×s | 560.10 | Calculated Property |
| η | 0.0001001 | Pa×s | 589.28 | Calculated Property |
| η | 0.0000774 | Pa×s | 618.46 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, ethyl 2,4,4-trimethylpentyl 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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