- InChI
- InChI=1S/C19H27BrO5/c1-14(2)12-24-18(21)7-5-4-6-8-19(22)25-13-15-9-10-16(20)11-17(15)23-3/h9-11,14H,4-8,12-13H2,1-3H3
- InChI Key
- UTKHLSAVNFGCNK-UHFFFAOYSA-N
- Formula
- C19H27BrO5
- SMILES
-
COc1cc(Br)ccc1COC(=O)CCCCCC(=O
)OCC(C)C - Molecular Weight1
- 415.32
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -935.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.81 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.651 | Crippen Calculated Property | |
| McVol | 293.060 | ml/mol | McGowan Calculated Property |
| Inp | [2702.00; 2702.00] |
|
|
| Inp | 2702.00 | NIST | |
| Inp | 2702.00 | NIST | |
| Tboil | 662.26 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [875.68; 939.75] | J/mol×K | [875.54; 1084.58] |
|
| Cp,gas | 875.68 | J/mol×K | 875.54 | Joback Calculated Property |
| Cp,gas | 889.53 | J/mol×K | 910.38 | Joback Calculated Property |
| Cp,gas | 902.10 | J/mol×K | 945.22 | Joback Calculated Property |
| Cp,gas | 913.38 | J/mol×K | 980.06 | Joback Calculated Property |
| Cp,gas | 923.41 | J/mol×K | 1014.90 | Joback Calculated Property |
| Cp,gas | 932.19 | J/mol×K | 1049.74 | Joback Calculated Property |
| Cp,gas | 939.75 | J/mol×K | 1084.58 | Joback Calculated Property |
| η | [0.0000263; 0.0003924] | Pa×s | [507.04; 875.54] |
|
| η | 0.0003924 | Pa×s | 507.04 | Joback Calculated Property |
| η | 0.0001961 | Pa×s | 568.46 | Joback Calculated Property |
| η | 0.0001122 | Pa×s | 629.87 | Joback Calculated Property |
| η | 0.0000709 | Pa×s | 691.29 | Joback Calculated Property |
| η | 0.0000483 | Pa×s | 752.71 | Joback Calculated Property |
| η | 0.0000349 | Pa×s | 814.12 | Joback Calculated Property |
| η | 0.0000263 | Pa×s | 875.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 4-bromo-2-methoxybenzyl isobutyl 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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