- InChI
- InChI=1S/C11H16/c1-9-7-5-6-8-10(9)11(2,3)4/h5-8H,1-4H3
- InChI Key
- AXHVNJGQOJFMHT-UHFFFAOYSA-N
- Formula
- C11H16
- SMILES
- Cc1ccccc1C(C)(C)C
- Molecular Weight1
- 148.25
- Other Names
-
- 1-Methyl-2-tert-butylbenzene
- 1-tert-Butyl-2-methylbenzene
- 2-Tert-butyltoluene
- 2-t-Butyltoluene
- Toluene, o-tert-butyl-
- o-t-Butyltoluene
- o-tert-Butyltoluene
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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 | 0.3295 | Relay (1.0) Calculated Property | |
| ΔfG° | 147.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -33.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 10.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.293 | Crippen Calculated Property | |
| McVol | 142.090 | ml/mol | McGowan Calculated Property |
| Pc | 2659.77 | kPa | Joback Calculated Property |
| Inp | [1088.40; 1127.00] |
|
|
| Inp | 1113.40 | NIST | |
| Inp | Outlier 1088.40 | NIST | |
| Inp | 1090.90 | NIST | |
| Inp | 1115.00 | NIST | |
| Inp | 1122.80 | NIST | |
| Inp | 1113.40 | NIST | |
| Inp | 1117.20 | NIST | |
| Inp | 1115.00 | NIST | |
| Inp | 1120.00 | NIST | |
| Inp | 1127.00 | NIST | |
| Inp | 1115.00 | NIST | |
| Inp | 1122.80 | NIST | |
| Tboil | [473.00; 473.60] | K |
|
| Tboil | 473.00 | K | NIST |
| Tboil | 473.60 ± 0.50 | K | NIST |
| Tboil | 473.60 ± 0.20 | K | NIST |
| Tboil | 473.60 ± 0.20 | K | NIST |
| Tc | 671.75 | K | Relay (1.0) Calculated Property |
| Tfus | [222.83; 223.15] | K |
|
| Tfus | 223.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 222.83 ± 0.10 | K | NIST |
| Tfus | 222.83 ± 0.15 | K | NIST |
| Vc | 0.518 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.67; 466.73] | 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 | -5.11900e+01 | |||
| Coefficient B | 1.03628e+00 | |||
| Coefficient C | -7.10560e-04 | |||
| Coefficient D | 1.92200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 182.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 235.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 280.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 320.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 354.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 384.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 409.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 431.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 450.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 466.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0089269; 0.0001958] | Pa×s | [222.94; 487.62] |
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 | -1.17561e+01 | |||
| Coefficient B | 1.56890e+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. | 222.94 | |||
| Temperature range, max. | 487.62 | |||
| η | 0.0089269 | Pa×s | 222.94 | Calculated Property |
| η | 0.0039310 | Pa×s | 252.35 | Calculated Property |
| η | 0.0020543 | Pa×s | 281.76 | Calculated Property |
| η | 0.0012137 | Pa×s | 311.17 | Calculated Property |
| η | 0.0007853 | Pa×s | 340.57 | Calculated Property |
| η | 0.0005445 | Pa×s | 369.98 | Calculated Property |
| η | 0.0003985 | Pa×s | 399.39 | Calculated Property |
| η | 0.0003044 | Pa×s | 428.80 | Calculated Property |
| η | 0.0002407 | Pa×s | 458.21 | Calculated Property |
| η | 0.0001958 | Pa×s | 487.62 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZENE, 1-(1,1-DIMETHYLETHYL)-2-METHYL-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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