- InChI
- InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
- InChI Key
- ILNDSSCEZZFNGE-UHFFFAOYSA-N
- Formula
- C14H22
- SMILES
- CC(C)(C)c1cccc(C(C)(C)C)c1
- Molecular Weight1
- 190.32
- CAS
- 1014-60-4
- Other Names
-
- 1,3-Di-tert-butylbenzene
- 1,3-Ditertiarybutylbenzene
- 1,3-bis(1,1-Dimethylethyl)benzene
- Benzene, m-di-tert-butyl-
- m-Di-tert-butylbenzene
- 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).
- ΔfH°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | 175.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -124.73 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | -187.40 ± 1.50 | kJ/mol | NIST |
| ΔfusH° | 10.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.60 ± 0.50 | kJ/mol | NIST |
| IE | [8.43; 8.71] | eV |
|
| IE | 8.71 ± 0.07 | eV | NIST |
| IE | 8.43 | eV | NIST |
| log10WS | -4.10 | Crippen Calculated Property | |
| logPoct/wat | 4.282 | Crippen Calculated Property | |
| McVol | 184.360 | ml/mol | McGowan Calculated Property |
| Pc | 2051.17 | kPa | Joback Calculated Property |
| Inp | [1245.00; 1249.00] |
|
|
| Inp | 1245.00 | NIST | |
| Inp | 1249.00 | NIST | |
| I | [1420.00; 1454.00] |
|
|
| I | 1426.00 | NIST | |
| I | 1427.00 | NIST | |
| I | 1436.00 | NIST | |
| I | 1444.00 | NIST | |
| I | 1454.00 | NIST | |
| I | 1420.00 | NIST | |
| Tboil | 544.92 | K | Joback Calculated Property |
| Tc | 764.89 | K | Joback Calculated Property |
| Tfus | 291.32 | K | Joback Calculated Property |
| Vc | 0.690 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [448.22; 550.95] | J/mol×K | [544.92; 764.89] |
|
| Cp,gas | 448.22 | J/mol×K | 544.92 | Joback Calculated Property |
| Cp,gas | 468.56 | J/mol×K | 581.58 | Joback Calculated Property |
| Cp,gas | 487.49 | J/mol×K | 618.24 | Joback Calculated Property |
| Cp,gas | 505.11 | J/mol×K | 654.91 | Joback Calculated Property |
| Cp,gas | 521.50 | J/mol×K | 691.57 | Joback Calculated Property |
| Cp,gas | 536.75 | J/mol×K | 728.23 | Joback Calculated Property |
| Cp,gas | 550.95 | J/mol×K | 764.89 | Joback Calculated Property |
| η | [0.0001510; 0.0042689] | Pa×s | [291.32; 544.92] |
|
| η | 0.0042689 | Pa×s | 291.32 | Joback Calculated Property |
| η | 0.0017186 | Pa×s | 333.59 | Joback Calculated Property |
| η | 0.0008490 | Pa×s | 375.85 | Joback Calculated Property |
| η | 0.0004837 | Pa×s | 418.12 | Joback Calculated Property |
| η | 0.0003055 | Pa×s | 460.39 | Joback Calculated Property |
| η | 0.0002085 | Pa×s | 502.65 | Joback Calculated Property |
| η | 0.0001510 | Pa×s | 544.92 | Joback Calculated Property |
| ΔvapH | [58.00; 58.90] | kJ/mol | [310.50; 360.00] |
|
| ΔvapH | 58.90 ± 0.50 | kJ/mol | 310.50 | NIST |
| ΔvapH | 58.00 | kJ/mol | 360.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 379.70 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [391.15; 570.33] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.38447e+01 | |||
| Coefficient B | -4.12602e+03 | |||
| Coefficient C | -8.68040e+01 | |||
| Temperature range, min. | 391.15 | |||
| Temperature range, max. | 570.33 | |||
| Pvap | 1.33 | kPa | 391.15 | Calculated Property |
| Pvap | 3.07 | kPa | 411.06 | Calculated Property |
| Pvap | 6.40 | kPa | 430.97 | Calculated Property |
| Pvap | 12.33 | kPa | 450.88 | Calculated Property |
| Pvap | 22.18 | kPa | 470.79 | Calculated Property |
| Pvap | 37.67 | kPa | 490.69 | Calculated Property |
| Pvap | 60.88 | kPa | 510.60 | Calculated Property |
| Pvap | 94.23 | kPa | 530.51 | Calculated Property |
| Pvap | 140.48 | kPa | 550.42 | Calculated Property |
| Pvap | 202.65 | kPa | 570.33 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3-bis(1,1-dimethylethyl)-.
Sources
- Crippen Method
- Crippen Method
- Thermochemistry of ionic liquid-catalysed reactions. Isomerisation and transalkylation of tert-alkyl-benzenes. Are these systems ideal?
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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