- InChI
- InChI=1S/C15H19BrO4/c1-11(2)9-19-14(17)6-7-15(18)20-10-12-4-3-5-13(16)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3
- InChI Key
- DPFGBOWBKKMXRZ-UHFFFAOYSA-N
- Formula
- C15H19BrO4
- SMILES
-
CC(C)COC(=O)CCC(=O)OCc1cccc(Br
)c1 - Molecular Weight1
- 343.21
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -705.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.90 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.472 | Crippen Calculated Property | |
| McVol | 230.830 | ml/mol | McGowan Calculated Property |
| Pc | 1966.56 | kPa | Joback Calculated Property |
| Inp | [2182.00; 2182.00] |
|
|
| Inp | 2182.00 | NIST | |
| Inp | 2182.00 | NIST | |
| Tboil | 619.35 | K | Relay (1.0) Calculated Property |
| Tc | 817.45 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [315.33; 697.45] | 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 | 2.69740e+01 | |||
| Coefficient B | 1.22494e+00 | |||
| Coefficient C | -6.41760e-04 | |||
| Coefficient D | 8.73000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 315.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 383.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 445.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 499.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 547.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 589.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 624.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 654.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 678.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 697.45 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011205; 0.0000981] | Pa×s | [427.21; 678.87] |
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 | -1.33646e+01 | |||
| Coefficient B | 2.80704e+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. | 427.21 | |||
| Temperature range, max. | 678.87 | |||
| η | 0.0011205 | Pa×s | 427.21 | Calculated Property |
| η | 0.0007483 | Pa×s | 455.17 | Calculated Property |
| η | 0.0005237 | Pa×s | 483.13 | Calculated Property |
| η | 0.0003811 | Pa×s | 511.10 | Calculated Property |
| η | 0.0002866 | Pa×s | 539.06 | Calculated Property |
| η | 0.0002217 | Pa×s | 567.02 | Calculated Property |
| η | 0.0001757 | Pa×s | 594.98 | Calculated Property |
| η | 0.0001422 | Pa×s | 622.94 | Calculated Property |
| η | 0.0001171 | Pa×s | 650.91 | Calculated Property |
| η | 0.0000981 | Pa×s | 678.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, 3-bromobenzyl isobutyl ester.
Sources
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