- InChI
- InChI=1S/C21H31BrO4/c1-2-3-4-11-16-25-20(23)18-13-8-9-14-19(18)21(24)26-17-12-7-5-6-10-15-22/h8-9,13-14H,2-7,10-12,15-17H2,1H3
- InChI Key
- KPKSXSICYPBASH-UHFFFAOYSA-N
- Formula
- C21H31BrO4
- SMILES
-
CCCCCCOC(=O)c1ccccc1C(=O)OCCCC
CCCBr - Molecular Weight1
- 427.37
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 | 1.1286 | Relay (1.0) Calculated Property | |
| ΔfG° | -224.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -832.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.926 | Crippen Calculated Property | |
| McVol | 315.370 | ml/mol | McGowan Calculated Property |
| Pc | 1315.61 | kPa | Joback Calculated Property |
| Inp | [3065.00; 3065.00] |
|
|
| Inp | 3065.00 | NIST | |
| Inp | 3065.00 | NIST | |
| Tboil | 671.32 | K | Relay (1.0) Calculated Property |
| Tc | 873.09 | K | Relay (1.0) Calculated Property |
| Tfus | 282.94 | K | Relay (1.0) Calculated Property |
| Vc | 1.160 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [977.64; 1048.51] | J/mol×K | [930.28; 1143.52] |
|
| Cp,gas | 977.64 | J/mol×K | 930.28 | Joback Calculated Property |
| Cp,gas | 992.30 | J/mol×K | 965.82 | Joback Calculated Property |
| Cp,gas | 1005.78 | J/mol×K | 1001.36 | Joback Calculated Property |
| Cp,gas | 1018.09 | J/mol×K | 1036.90 | Joback Calculated Property |
| Cp,gas | 1029.29 | J/mol×K | 1072.44 | Joback Calculated Property |
| Cp,gas | 1039.42 | J/mol×K | 1107.98 | Joback Calculated Property |
| Cp,gas | 1048.51 | J/mol×K | 1143.52 | Joback Calculated Property |
| η | [0.0000369; 0.0003471] | Pa×s | [569.49; 930.28] |
|
| η | 0.0003471 | Pa×s | 569.49 | Joback Calculated Property |
| η | 0.0001999 | Pa×s | 629.62 | Joback Calculated Property |
| η | 0.0001267 | Pa×s | 689.75 | Joback Calculated Property |
| η | 0.0000864 | Pa×s | 749.88 | Joback Calculated Property |
| η | 0.0000624 | Pa×s | 810.02 | Joback Calculated Property |
| η | 0.0000471 | Pa×s | 870.15 | Joback Calculated Property |
| η | 0.0000369 | Pa×s | 930.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Phthalic acid, 7-bromoheptyl hexyl ester.
Sources
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