- InChI
- InChI=1S/C18H16Br2O4/c19-15-5-1-3-13(9-15)11-23-17(21)7-8-18(22)24-12-14-4-2-6-16(20)10-14/h1-6,9-10H,7-8,11-12H2
- InChI Key
- MMXNQNZILSAQQK-UHFFFAOYSA-N
- Formula
- C18H16Br2O4
- SMILES
-
O=C(CCC(=O)OCc1cccc(Br)c1)OCc1
cccc(Br)c1 - Molecular Weight1
- 456.12
- 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).
- 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 | -510.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.778 | Crippen Calculated Property | |
| McVol | 266.840 | ml/mol | McGowan Calculated Property |
| Inp | [3005.00; 3005.00] |
|
|
| Inp | 3005.00 | NIST | |
| Inp | 3005.00 | NIST | |
| Tboil | 678.71 | K | Relay (1.0) Calculated Property |
| Tfus | 342.80 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 | [338.57; 739.19] | 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 | 1.45140e+01 | |||
| Coefficient B | 1.40380e+00 | |||
| Coefficient C | -8.37320e-04 | |||
| Coefficient D | 1.58200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 338.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 413.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 479.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 537.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 587.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 630.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 666.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 696.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 720.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 739.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003105; 0.0000559] | Pa×s | [574.76; 817.49] |
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 | -1.38512e+01 | |||
| Coefficient B | 3.31864e+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. | 574.76 | |||
| Temperature range, max. | 817.49 | |||
| η | 0.0003105 | Pa×s | 574.76 | Calculated Property |
| η | 0.0002397 | Pa×s | 601.73 | Calculated Property |
| η | 0.0001892 | Pa×s | 628.70 | Calculated Property |
| η | 0.0001523 | Pa×s | 655.67 | Calculated Property |
| η | 0.0001247 | Pa×s | 682.64 | Calculated Property |
| η | 0.0001036 | Pa×s | 709.61 | Calculated Property |
| η | 0.0000873 | Pa×s | 736.58 | Calculated Property |
| η | 0.0000745 | Pa×s | 763.55 | Calculated Property |
| η | 0.0000642 | Pa×s | 790.52 | Calculated Property |
| η | 0.0000559 | Pa×s | 817.49 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, di(3-bromobenzyl) 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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