- InChI
- InChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3
- InChI Key
- URDKTSKLGNWKDB-UHFFFAOYSA-N
- Formula
- C13H20
- SMILES
- CCc1cc(C)cc(C(C)(C)C)c1
- Molecular Weight1
- 176.30
- Other Names
-
- 1-tert-Butyl-3-ethyl-5-methylbenzene
- 3-tert-Butyl-5-ethyltoluene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4273 | Relay (1.0) Calculated Property | |
| ΔfG° | 154.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -102.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.855 | Crippen Calculated Property | |
| McVol | 170.270 | ml/mol | McGowan Calculated Property |
| Pc | 2171.40 | kPa | Joback Calculated Property |
| Inp | [1238.30; 1238.30] |
|
|
| Inp | 1238.30 | NIST | |
| Inp | 1238.30 | NIST | |
| Tboil | 494.10 ± 0.40 | K | NIST |
| Tc | 697.99 | K | Relay (1.0) Calculated Property |
| Tfus | 234.97 | K | Relay (1.0) Calculated Property |
| Vc | 0.637 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [227.65; 566.87] | 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 | -3.87090e+01 | |||
| Coefficient B | 1.16680e+00 | |||
| Coefficient C | -7.52320e-04 | |||
| Coefficient D | 1.91100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 227.65 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 288.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 341.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 388.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 429.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 465.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 496.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 523.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 546.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 566.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0024609; 0.0001839] | Pa×s | [290.15; 519.24] |
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 | -1.18868e+01 | |||
| Coefficient B | 1.70596e+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. | 290.15 | |||
| Temperature range, max. | 519.24 | |||
| η | 0.0024609 | Pa×s | 290.15 | Calculated Property |
| η | 0.0015316 | Pa×s | 315.60 | Calculated Property |
| η | 0.0010232 | Pa×s | 341.06 | Calculated Property |
| η | 0.0007229 | Pa×s | 366.51 | Calculated Property |
| η | 0.0005343 | Pa×s | 391.97 | Calculated Property |
| η | 0.0004098 | Pa×s | 417.42 | Calculated Property |
| η | 0.0003240 | Pa×s | 442.88 | Calculated Property |
| η | 0.0002628 | Pa×s | 468.33 | Calculated Property |
| η | 0.0002178 | Pa×s | 493.79 | Calculated Property |
| η | 0.0001839 | Pa×s | 519.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-.
Sources
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