- 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.
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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.13; 331.31] | 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 | 5.57700e+01 | |||
| Coefficient B | 5.29040e-01 | |||
| Coefficient C | -2.93600e-04 | |||
| Coefficient D | 4.01000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.13 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 233.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 255.92 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 275.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 291.79 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 305.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 316.58 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 325.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 331.31 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethyl 2-chloro-3-bromobutanedioate.
Sources
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