- InChI
- InChI=1S/C17H32O4/c1-5-6-7-8-9-10-11-15(4)21-17(19)12-16(18)20-13-14(2)3/h14-15H,5-13H2,1-4H3
- InChI Key
- IRHPFHQUXUWWMR-UHFFFAOYSA-N
- Formula
- C17H32O4
- SMILES
-
CCCCCCCCC(C)OC(=O)CC(=O)OCC(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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | -1054.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.63 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.258 | Crippen Calculated Property | |
| McVol | 265.270 | ml/mol | McGowan Calculated Property |
| Pc | 1253.92 | kPa | Joback Calculated Property |
| Inp | [1893.00; 1893.00] |
|
|
| Inp | 1893.00 | NIST | |
| Inp | 1893.00 | NIST | |
| Tboil | 569.67 | K | Relay (1.0) Calculated Property |
| Tc | 749.24 | K | Relay (1.0) Calculated Property |
| Tfus | 226.52 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [398.16; 913.67] | 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 | 3.48890e+01 | |||
| Coefficient B | 1.52108e+00 | |||
| Coefficient C | -7.18200e-04 | |||
| Coefficient D | 7.59000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 398.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 486.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 566.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 638.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 702.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 758.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 808.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 850.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 885.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 913.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041314; 0.0000982] | Pa×s | [336.01; 615.58] |
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 | -1.37218e+01 | |||
| Coefficient B | 2.76624e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 336.01 | |||
| Temperature range, max. | 615.58 | |||
| η | 0.0041314 | Pa×s | 336.01 | Calculated Property |
| η | 0.0020584 | Pa×s | 367.07 | Calculated Property |
| η | 0.0011433 | Pa×s | 398.14 | Calculated Property |
| η | 0.0006915 | Pa×s | 429.20 | Calculated Property |
| η | 0.0004476 | Pa×s | 460.27 | Calculated Property |
| η | 0.0003061 | Pa×s | 491.33 | Calculated Property |
| η | 0.0002190 | Pa×s | 522.39 | Calculated Property |
| η | 0.0001627 | Pa×s | 553.46 | Calculated Property |
| η | 0.0001247 | Pa×s | 584.52 | Calculated Property |
| η | 0.0000982 | Pa×s | 615.58 | Calculated Property |
Similar Compounds
Find more compounds similar to Malonic acid, 2-decyl isobutyl ester.
Sources
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