- InChI
- InChI=1S/C9H14BrClF2O2/c10-6-4-2-1-3-5-7-15-8(14)9(11,12)13/h1-7H2
- InChI Key
- BHEGXDUPLKVMPM-UHFFFAOYSA-N
- Formula
- C9H14BrClF2O2
- SMILES
- O=C(OCCCCCCCBr)C(F)(F)Cl
- Molecular Weight1
- 307.56
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -910.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.72 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.707 | Crippen Calculated Property | |
| McVol | 178.390 | ml/mol | McGowan Calculated Property |
| Inp | [1494.00; 1494.00] |
|
|
| Inp | 1494.00 | NIST | |
| Inp | 1494.00 | NIST | |
| Tboil | 508.57 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [255.07; 524.71] | 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 | 2.89070e+01 | |||
| Coefficient B | 9.98400e-01 | |||
| Coefficient C | -6.67600e-04 | |||
| Coefficient D | 1.65000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 255.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 305.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 350.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 388.70 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 421.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 450.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 473.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 493.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 510.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 524.71 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 7-Bromo-1-heptanol, chlorodifluoroacetate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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