- InChI
- InChI=1S/C20H29BrO4/c1-16(2)15-25-20(23)18-12-8-7-11-17(18)19(22)24-14-10-6-4-3-5-9-13-21/h7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3
- InChI Key
- TWQRUGRSPOYCMV-UHFFFAOYSA-N
- Formula
- C20H29BrO4
- SMILES
-
CC(C)COC(=O)c1ccccc1C(=O)OCCCC
CCCCBr - Molecular Weight1
- 413.35
- ω : Acentric Factor.
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.0605 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -829.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.65 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -6.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.392 | Crippen Calculated Property | |
| McVol | 301.280 | ml/mol | McGowan Calculated Property |
| Pc | 1336.86 | kPa | Joback Calculated Property |
| Inp | [3102.00; 3102.00] |
|
|
| Inp | 3102.00 | NIST | |
| Inp | 3102.00 | NIST | |
| Tboil | 663.89 | K | Relay (1.0) Calculated Property |
| Tc | 867.10 | K | Relay (1.0) Calculated Property |
| Tfus | 285.25 | K | Relay (1.0) Calculated Property |
| Vc | 1.101 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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 | [421.40; 955.41] | 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 | 2.24290e+01 | |||
| Coefficient B | 1.69994e+00 | |||
| Coefficient C | -9.13760e-04 | |||
| Coefficient D | 1.46800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 421.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 515.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 600.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 675.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 742.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 799.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 849.71 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 891.90 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 926.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 955.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006142; 0.0000537] | Pa×s | [483.56; 755.14] |
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 | -1.41737e+01 | |||
| Coefficient B | 3.27784e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 483.56 | |||
| Temperature range, max. | 755.14 | |||
| η | 0.0006142 | Pa×s | 483.56 | Calculated Property |
| η | 0.0004125 | Pa×s | 513.74 | Calculated Property |
| η | 0.0002895 | Pa×s | 543.91 | Calculated Property |
| η | 0.0002109 | Pa×s | 574.09 | Calculated Property |
| η | 0.0001586 | Pa×s | 604.26 | Calculated Property |
| η | 0.0001225 | Pa×s | 634.44 | Calculated Property |
| η | 0.0000969 | Pa×s | 664.61 | Calculated Property |
| η | 0.0000782 | Pa×s | 694.79 | Calculated Property |
| η | 0.0000643 | Pa×s | 724.97 | Calculated Property |
| η | 0.0000537 | Pa×s | 755.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Phthalic acid, 8-bromoctyl isobutyl ester.
Sources
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