- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [418.14; 919.28] | 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 | 6.31370e+01 | |||
| Coefficient B | 1.48226e+00 | |||
| Coefficient C | -6.81320e-04 | |||
| Coefficient D | 5.52000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 418.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 504.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 583.13 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 653.61 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 716.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 771.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 819.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 859.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 892.84 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 919.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003924; 0.0000465] | Pa×s | [507.04; 759.21] |
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 | -1.42619e+01 | |||
| Coefficient B | 3.25451e+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. | 507.04 | |||
| Temperature range, max. | 759.21 | |||
| η | 0.0003924 | Pa×s | 507.04 | Calculated Property |
| η | 0.0002804 | Pa×s | 535.06 | Calculated Property |
| η | 0.0002071 | Pa×s | 563.08 | Calculated Property |
| η | 0.0001575 | Pa×s | 591.10 | Calculated Property |
| η | 0.0001228 | Pa×s | 619.11 | Calculated Property |
| η | 0.0000978 | Pa×s | 647.13 | Calculated Property |
| η | 0.0000794 | Pa×s | 675.15 | Calculated Property |
| η | 0.0000655 | Pa×s | 703.17 | Calculated Property |
| η | 0.0000548 | Pa×s | 731.19 | Calculated Property |
| η | 0.0000465 | Pa×s | 759.21 | 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
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