- 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-Ditertiarybutylbenzene
- 1,3-bis(1,1-Dimethylethyl)benzene
- 1,3-di-tert-butylbenzene
- benzene, m-di-tert-butyl-
- m-di-tert-butylbenzene
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
- Ip : 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3928 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -115.92 | kJ/mol | Relay (1.0) 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 |
| IE | 8.71 ± 0.07 | eV | NIST |
| log10WS | -5.70 | Relay (1.0) 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 | |
| Inp | 1245.00 | NIST | |
| Ip | [1420.00; 1454.00] |
|
|
| Ip | 1426.00 | NIST | |
| Ip | 1427.00 | NIST | |
| Ip | 1436.00 | NIST | |
| Ip | 1444.00 | NIST | |
| Ip | 1454.00 | NIST | |
| Ip | 1420.00 | NIST | |
| Ip | 1426.00 | NIST | |
| Ip | 1420.00 | NIST | |
| Tboil | 503.93 | K | Relay (1.0) Calculated Property |
| Tc | 714.22 | K | Relay (1.0) Calculated Property |
| Tfus | 283.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Cp,gas | [244.85; 622.97] | 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 | -7.83900e+01 | |||
| Coefficient B | 1.44712e+00 | |||
| Coefficient C | -1.04556e-03 | |||
| Coefficient D | 2.99800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 244.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 315.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 377.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 430.72 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 476.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 515.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 548.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 576.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 601.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 622.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0052516; 0.0001614] | Pa×s | [283.15; 535.62] |
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 | -1.26372e+01 | |||
| Coefficient B | 2.09192e+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. | 283.15 | |||
| Temperature range, max. | 535.62 | |||
| η | 0.0052516 | Pa×s | 283.15 | Calculated Property |
| η | 0.0026982 | Pa×s | 311.20 | Calculated Property |
| η | 0.0015476 | Pa×s | 339.25 | Calculated Property |
| η | 0.0009664 | Pa×s | 367.31 | Calculated Property |
| η | 0.0006451 | Pa×s | 395.36 | Calculated Property |
| η | 0.0004544 | Pa×s | 423.41 | Calculated Property |
| η | 0.0003343 | Pa×s | 451.46 | Calculated Property |
| η | 0.0002549 | Pa×s | 479.52 | Calculated Property |
| η | 0.0002003 | Pa×s | 507.57 | Calculated Property |
| η | 0.0001614 | Pa×s | 535.62 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [391.15; 570.33] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
- 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
- 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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