- InChI
- InChI=1S/C6H6BrClO4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3/b4-3+
- InChI Key
- QSVNSPIQPOWBRG-ONEGZZNKSA-N
- Formula
- C6H6BrClO4
- SMILES
- COC(=O)/C(Cl)=C(\Br)C(=O)OC
- Molecular Weight1
- 257.47
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5425 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -629.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.178 | Crippen Calculated Property | |
| McVol | 135.720 | ml/mol | McGowan Calculated Property |
| Pc | 3501.28 | kPa | Joback Calculated Property |
| Inp | 1406.00 | NIST | |
| Tboil | 515.15 | K | Relay (1.0) Calculated Property |
| Tc | 718.28 | K | Relay (1.0) Calculated Property |
| Tfus | 342.75 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [267.20; 308.65] | J/mol×K | [560.83; 778.77] | 
|
| Cp,gas | 267.20 | J/mol×K | 560.83 | Joback Calculated Property |
| Cp,gas | 275.53 | J/mol×K | 597.15 | Joback Calculated Property |
| Cp,gas | 283.28 | J/mol×K | 633.48 | Joback Calculated Property |
| Cp,gas | 290.45 | J/mol×K | 669.80 | Joback Calculated Property |
| Cp,gas | 297.06 | J/mol×K | 706.12 | Joback Calculated Property |
| Cp,gas | 303.13 | J/mol×K | 742.45 | Joback Calculated Property |
| Cp,gas | 308.65 | J/mol×K | 778.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dimethyl 2-chloro-3-bromobutanedioate.
Sources
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