- 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
- 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 | 0.8371 | Relay (1.0) Calculated Property | |
| ΔfG° | -132.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -510.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.778 | Crippen Calculated Property | |
| McVol | 266.840 | ml/mol | McGowan Calculated Property |
| Pc | 2302.53 | kPa | Joback Calculated Property |
| Inp | [3005.00; 3005.00] |
|
|
| Inp | 3005.00 | NIST | |
| Inp | 3005.00 | NIST | |
| Tboil | 678.71 | K | Relay (1.0) Calculated Property |
| Tc | 931.05 | K | Relay (1.0) Calculated Property |
| Tfus | 344.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.937 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [728.10; 772.83] | J/mol×K | [959.46; 1206.97] |
|
| Cp,gas | 728.10 | J/mol×K | 959.46 | Joback Calculated Property |
| Cp,gas | 738.18 | J/mol×K | 1000.71 | Joback Calculated Property |
| Cp,gas | 747.13 | J/mol×K | 1041.96 | Joback Calculated Property |
| Cp,gas | 755.01 | J/mol×K | 1083.22 | Joback Calculated Property |
| Cp,gas | 761.88 | J/mol×K | 1124.47 | Joback Calculated Property |
| Cp,gas | 767.80 | J/mol×K | 1165.72 | Joback Calculated Property |
| Cp,gas | 772.83 | J/mol×K | 1206.97 | Joback Calculated Property |
| η | [0.0000465; 0.0002671] | Pa×s | [634.42; 959.46] |
|
| η | 0.0002671 | Pa×s | 634.42 | Joback Calculated Property |
| η | 0.0001779 | Pa×s | 688.59 | Joback Calculated Property |
| η | 0.0001258 | Pa×s | 742.77 | Joback Calculated Property |
| η | 0.0000932 | Pa×s | 796.94 | Joback Calculated Property |
| η | 0.0000717 | Pa×s | 851.11 | Joback Calculated Property |
| η | 0.0000570 | Pa×s | 905.29 | Joback Calculated Property |
| η | 0.0000465 | Pa×s | 959.46 | Joback Calculated Property |
Similar Compounds
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Sources
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