- InChI
- InChI=1S/C12H17Cl/c1-9-7-11(12(2,3)4)6-5-10(9)8-13/h5-7H,8H2,1-4H3
- InChI Key
- DDMGSGAAOLZOBB-UHFFFAOYSA-N
- Formula
- C12H17Cl
- SMILES
- Cc1cc(C(C)(C)C)ccc1CCl
- Molecular Weight1
- 196.72
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 |
|---|---|---|---|
| ΔfH°gas | -134.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.031 | Crippen Calculated Property | |
| McVol | 168.420 | ml/mol | McGowan Calculated Property |
| Pc | 2295.91 | kPa | Joback Calculated Property |
| Inp | [1442.00; 1442.00] |
|
|
| Inp | 1442.00 | NIST | |
| Inp | 1442.00 | NIST | |
| Tboil | 530.80 | K | Relay (1.0) Calculated Property |
| Tc | 751.05 | K | Relay (1.0) Calculated Property |
| Tfus | 299.29 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [219.84; 523.55] | 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 | -2.49090e+01 | |||
| Coefficient B | 1.07858e+00 | |||
| Coefficient C | -7.18320e-04 | |||
| Coefficient D | 1.88200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 219.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 275.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 323.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 365.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 402.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 434.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 461.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 485.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 505.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 523.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022477; 0.0001954] | Pa×s | [308.80; 535.21] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.18722e+01 | |||
| Coefficient B | 1.78312e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 308.80 | |||
| Temperature range, max. | 535.21 | |||
| η | 0.0022477 | Pa×s | 308.80 | Calculated Property |
| η | 0.0014549 | Pa×s | 333.96 | Calculated Property |
| η | 0.0010009 | Pa×s | 359.11 | Calculated Property |
| η | 0.0007231 | Pa×s | 384.27 | Calculated Property |
| η | 0.0005437 | Pa×s | 409.43 | Calculated Property |
| η | 0.0004226 | Pa×s | 434.59 | Calculated Property |
| η | 0.0003376 | Pa×s | 459.74 | Calculated Property |
| η | 0.0002761 | Pa×s | 484.90 | Calculated Property |
| η | 0.0002303 | Pa×s | 510.06 | Calculated Property |
| η | 0.0001954 | Pa×s | 535.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(chloromethyl)-2-methyl-4-(1,1-dimethylethyl).
Sources
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