CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid; mp = 2.8 deg C; [eChemPortal: SIDSUNEP] Colorless liquid; [MSDSonline] |
|---|---|
| Boiling Point | 198 °C @ 760 mm Hg |
| Melting Point | 25.8 °C |
| Flash Point | 82 °C |
| Solubility | Soluble in chloroform |
| Density | 1268.6 kg/cu m @ 20 °C |
| Vapor Pressure | 0.35 [mmHg] |
| LogP | Log Kow = 4.29 |
| Refractive Index | Index of refraction: 1.5507 @ 20 °C/D |
| Kovats Retention Index | 1104 1104 1132.2 1116 |
| Other Experimental Properties | The use of global and substituent physicochemical structure descriptors for quantitative structure-property relationship studies has been evaluated through direct and autocorrelated applications. Partial least squares analysis has been used to predict the partition coefficient for octanol/water, log P, for chlorinated alkylbenzenes. This investigation revealed that various of the physicochemical parameters considered were highly correlated with the partition coefficient and that partial least squares models based on global, direct or autocorrelated substituent parameters all seem to be adequate for prediction of log P, as compared to results obtained experimentally or by means of standard substituent calculation schemes. However, the use of autocorrelation vectors of connectivity, steric and electronic effects may be preferably due to a high degree of explanation of the molecular descriptor variance. |
| Chemical Classes | Other Classes -> Halogenated Monoaromatics |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Environment GHS09 |
| GHS Hazard Statements |
H411:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P391:Collect spillage. Hazardous to the aquatic environment P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 161.03 g/mol |
|---|---|
| XLogP3 | 4.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Exact Mass | 159.9846556 g/mol |
| Monoisotopic Mass | 159.9846556 g/mol |
| Topological Polar Surface Area | 0 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 82.9 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |