- InChI
- InChI=1S/C21H31BrO5/c1-15(2)12-16(3)27-21(24)9-7-5-6-8-20(23)26-14-17-10-11-18(22)13-19(17)25-4/h10-11,13,15-16H,5-9,12,14H2,1-4H3
- InChI Key
- HWDDOFISTYBOGB-UHFFFAOYSA-N
- Formula
- C21H31BrO5
- SMILES
-
COc1cc(Br)ccc1COC(=O)CCCCCC(=O
)OC(C)CC(C)C - Molecular Weight1
- 443.37
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | -344.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -869.23 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 48.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.32 | kJ/mol | Joback Calculated Property |
| log10WS | -6.67 | Crippen Calculated Property | |
| logPoct/wat | 5.429 | Crippen Calculated Property | |
| McVol | 321.240 | ml/mol | McGowan Calculated Property |
| Pc | 1300.47 | kPa | Joback Calculated Property |
| Inp | [2811.00; 2811.00] |
|
|
| Inp | 2811.00 | NIST | |
| Inp | 2811.00 | NIST | |
| Tboil | 956.80 | K | Joback Calculated Property |
| Tc | 1175.56 | K | Joback Calculated Property |
| Tfus | 574.24 | K | Joback Calculated Property |
| Vc | 1.220 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1005.52; 1068.08] | J/mol×K | [956.80; 1175.56] |
|
| Cp,gas | 1005.52 | J/mol×K | 956.80 | Joback Calculated Property |
| Cp,gas | 1019.41 | J/mol×K | 993.26 | Joback Calculated Property |
| Cp,gas | 1031.88 | J/mol×K | 1029.72 | Joback Calculated Property |
| Cp,gas | 1042.96 | J/mol×K | 1066.18 | Joback Calculated Property |
| Cp,gas | 1052.68 | J/mol×K | 1102.64 | Joback Calculated Property |
| Cp,gas | 1061.04 | J/mol×K | 1139.10 | Joback Calculated Property |
| Cp,gas | 1068.08 | J/mol×K | 1175.56 | Joback Calculated Property |
| η | [0.0000231; 0.0002530] | Pa×s | [574.24; 956.80] |
|
| η | 0.0002530 | Pa×s | 574.24 | Joback Calculated Property |
| η | 0.0001391 | Pa×s | 638.00 | Joback Calculated Property |
| η | 0.0000853 | Pa×s | 701.76 | Joback Calculated Property |
| η | 0.0000567 | Pa×s | 765.52 | Joback Calculated Property |
| η | 0.0000401 | Pa×s | 829.28 | Joback Calculated Property |
| η | 0.0000299 | Pa×s | 893.04 | Joback Calculated Property |
| η | 0.0000231 | Pa×s | 956.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 4-bromo-2-methoxybenzyl 4-methyl-2-pentyl ester.
Sources
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