- InChI
- InChI=1S/C17H32O4/c1-6-10-12-20-15(18)17(8-3,9-4)16(19)21-13-14(5)11-7-2/h14H,6-13H2,1-5H3
- InChI Key
- GNMOAVVJELTEJH-UHFFFAOYSA-N
- Formula
- C17H32O4
- SMILES
-
CCCCOC(=O)C(CC)(CC)C(=O)OCC(C)
CCC - Molecular Weight1
- 300.43
- 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 | -1009.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.59 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.115 | Crippen Calculated Property | |
| McVol | 265.270 | ml/mol | McGowan Calculated Property |
| Inp | [1684.00; 1684.00] |
|
|
| Inp | 1684.00 | NIST | |
| Inp | 1684.00 | NIST | |
| Tboil | 566.32 | K | Relay (1.0) Calculated Property |
| Tfus | 228.60 | 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 | [397.02; 914.60] | 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 | 1.20980e+01 | |||
| Coefficient B | 1.64100e+00 | |||
| Coefficient C | -8.86800e-04 | |||
| Coefficient D | 1.48300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 397.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 488.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 569.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 642.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 706.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 762.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 810.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 851.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 886.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 914.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0032753; 0.0000911] | Pa×s | [353.43; 616.14] |
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 | -1.41218e+01 | |||
| Coefficient B | 2.96896e+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. | 353.43 | |||
| Temperature range, max. | 616.14 | |||
| η | 0.0032753 | Pa×s | 353.43 | Calculated Property |
| η | 0.0017256 | Pa×s | 382.62 | Calculated Property |
| η | 0.0009955 | Pa×s | 411.81 | Calculated Property |
| η | 0.0006178 | Pa×s | 441.00 | Calculated Property |
| η | 0.0004067 | Pa×s | 470.19 | Calculated Property |
| η | 0.0002812 | Pa×s | 499.38 | Calculated Property |
| η | 0.0002025 | Pa×s | 528.57 | Calculated Property |
| η | 0.0001509 | Pa×s | 557.76 | Calculated Property |
| η | 0.0001158 | Pa×s | 586.95 | Calculated Property |
| η | 0.0000911 | Pa×s | 616.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, butyl 2-methylpentyl 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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