- InChI
- InChI=1S/C13H24O4/c1-5-11(4)17-13(15)9-12(14)16-8-6-7-10(2)3/h10-11H,5-9H2,1-4H3
- InChI Key
- XZROPWMIBFGTDP-UHFFFAOYSA-N
- Formula
- C13H24O4
- SMILES
- CCC(C)OC(=O)CC(=O)OCCCC(C)C
- Molecular Weight1
- 244.33
- 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).
- 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 | -987.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.70 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.698 | Crippen Calculated Property | |
| McVol | 208.910 | ml/mol | McGowan Calculated Property |
| Inp | [1530.00; 1530.00] |
|
|
| Inp | 1530.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Tboil | 526.44 | K | Relay (1.0) Calculated Property |
| Tc | 707.87 | K | Relay (1.0) Calculated Property |
| Tfus | 201.21 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, 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 | [313.31; 707.31] | 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 | 3.85250e+01 | |||
| Coefficient B | 1.14108e+00 | |||
| Coefficient C | -5.00600e-04 | |||
| Coefficient D | 2.83000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 313.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 380.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 442.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 497.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 546.84 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 590.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 628.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 660.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 686.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 707.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0073078; 0.0001493] | Pa×s | [290.93; 552.77] |
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 | -1.31325e+01 | |||
| Coefficient B | 2.38960e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 290.93 | |||
| Temperature range, max. | 552.77 | |||
| η | 0.0073078 | Pa×s | 290.93 | Calculated Property |
| η | 0.0034633 | Pa×s | 320.02 | Calculated Property |
| η | 0.0018589 | Pa×s | 349.12 | Calculated Property |
| η | 0.0010979 | Pa×s | 378.21 | Calculated Property |
| η | 0.0006992 | Pa×s | 407.31 | Calculated Property |
| η | 0.0004728 | Pa×s | 436.40 | Calculated Property |
| η | 0.0003358 | Pa×s | 465.49 | Calculated Property |
| η | 0.0002483 | Pa×s | 494.59 | Calculated Property |
| η | 0.0001898 | Pa×s | 523.68 | Calculated Property |
| η | 0.0001493 | Pa×s | 552.77 | Calculated Property |
Similar Compounds
Find more compounds similar to Malonic acid, 2-butyl isohexyl 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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