- InChI
- InChI=1S/C16H30O4/c1-5-7-10-14(6-2)20-16(18)12-15(17)19-11-8-9-13(3)4/h13-14H,5-12H2,1-4H3
- InChI Key
- NOKXZCOJQOZQQT-UHFFFAOYSA-N
- Formula
- C16H30O4
- SMILES
- CCCCC(CC)OC(=O)CC(=O)OCCCC(C)C
- Molecular Weight1
- 286.41
- 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).
- Tc : Critical 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 | -1034.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.09 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.868 | Crippen Calculated Property | |
| McVol | 251.180 | ml/mol | McGowan Calculated Property |
| Inp | [1777.00; 1777.00] |
|
|
| Inp | 1777.00 | NIST | |
| Inp | 1777.00 | NIST | |
| Tboil | 565.97 | K | Relay (1.0) Calculated Property |
| Tc | 742.34 | K | Relay (1.0) Calculated Property |
| Tfus | 198.49 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [719.47; 810.42] | J/mol×K | [681.24; 856.35] |
|
| Cp,gas | 719.47 | J/mol×K | 681.24 | Joback Calculated Property |
| Cp,gas | 736.85 | J/mol×K | 710.42 | Joback Calculated Property |
| Cp,gas | 753.32 | J/mol×K | 739.61 | Joback Calculated Property |
| Cp,gas | 768.91 | J/mol×K | 768.79 | Joback Calculated Property |
| Cp,gas | 783.61 | J/mol×K | 797.98 | Joback Calculated Property |
| Cp,gas | 797.45 | J/mol×K | 827.16 | Joback Calculated Property |
| Cp,gas | 810.42 | J/mol×K | 856.35 | Joback Calculated Property |
| η | [0.0000645; 0.0047853] | Pa×s | [324.74; 681.24] |
|
| η | 0.0047853 | Pa×s | 324.74 | Joback Calculated Property |
| η | 0.0013403 | Pa×s | 384.16 | Joback Calculated Property |
| η | 0.0005279 | Pa×s | 443.57 | Joback Calculated Property |
| η | 0.0002591 | Pa×s | 502.99 | Joback Calculated Property |
| η | 0.0001478 | Pa×s | 562.41 | Joback Calculated Property |
| η | 0.0000939 | Pa×s | 621.82 | Joback Calculated Property |
| η | 0.0000645 | Pa×s | 681.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Malonic acid, 3-heptyl 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
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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