- InChI
- InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3
- InChI Key
- WIXDSJRJFDWTNY-UHFFFAOYSA-N
- Formula
- C15H24
- SMILES
- Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
- Molecular Weight1
- 204.35
- CAS
- 15181-11-0
- Other Names
-
- 1,3-Ditert-butyl-5-methylbenzene
- 1,3-bis(1,1-dimethylethyl)-5-methylbenzene
- 1,3-di-(t-C4H9)-5-CH3-C6H3
- 1,3-di-tert-butyl-5-methylbenzene
- 3,5-Di-tert-butyltoluene
- 3,5-bis(tert-butyl)toluene
- Benzene, 1-methyl-3,5-bis-(1,1-dimethylethyl)
- Benzene, 1-methyl-3,5-bis-(tert-butyl)
- Toluene, 3,5-di-tert-butyl-
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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).
- 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 |
|---|---|---|---|
| PAff | 853.70 | kJ/mol | NIST |
| BasG | 826.00 | kJ/mol | NIST |
| ΔfG° | 174.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -156.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.04 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 81.80 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 63.30 ± 0.90 | kJ/mol | NIST |
| log10WS | -4.57 | Crippen Calculated Property | |
| logPoct/wat | 4.590 | Crippen Calculated Property | |
| McVol | 198.450 | ml/mol | McGowan Calculated Property |
| Pc | 1859.51 | kPa | Joback Calculated Property |
| Inp | 1507.00 | NIST | |
| I | [1724.00; 1732.00] |
|
|
| I | 1732.00 | NIST | |
| I | 1724.00 | NIST | |
| I | 1732.00 | NIST | |
| Tboil | 517.20 | K | NIST |
| Tc | 789.98 | K | Joback Calculated Property |
| Tfus | 304.30 ± 1.00 | K | NIST |
| Vc | 0.746 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [499.24; 603.04] | J/mol×K | [572.78; 789.98] |
|
| Cp,gas | 499.24 | J/mol×K | 572.78 | Joback Calculated Property |
| Cp,gas | 519.60 | J/mol×K | 608.98 | Joback Calculated Property |
| Cp,gas | 538.63 | J/mol×K | 645.18 | Joback Calculated Property |
| Cp,gas | 556.41 | J/mol×K | 681.38 | Joback Calculated Property |
| Cp,gas | 573.01 | J/mol×K | 717.58 | Joback Calculated Property |
| Cp,gas | 588.53 | J/mol×K | 753.78 | Joback Calculated Property |
| Cp,gas | 603.04 | J/mol×K | 789.98 | Joback Calculated Property |
| η | [0.0001305; 0.0027496] | Pa×s | [315.11; 572.78] |
|
| η | 0.0027496 | Pa×s | 315.11 | Joback Calculated Property |
| η | 0.0012201 | Pa×s | 358.06 | Joback Calculated Property |
| η | 0.0006443 | Pa×s | 401.00 | Joback Calculated Property |
| η | 0.0003850 | Pa×s | 443.94 | Joback Calculated Property |
| η | 0.0002519 | Pa×s | 486.89 | Joback Calculated Property |
| η | 0.0001765 | Pa×s | 529.84 | Joback Calculated Property |
| η | 0.0001305 | Pa×s | 572.78 | Joback Calculated Property |
| ΔsubH | 82.40 ± 0.50 | kJ/mol | 288.00 | NIST |
| ΔvapH | 61.80 ± 0.90 | kJ/mol | 323.50 | NIST |
| Pvap | [0.02; 0.44] | kPa | [308.25; 358.15] |
|
| Pvap | 0.02 | kPa | 308.25 | Study a... |
| Pvap | 0.02 | kPa | 310.65 | Study a... |
| Pvap | 0.02 | kPa | 313.35 | Study a... |
| Pvap | 0.03 | kPa | 315.45 | Study a... |
| Pvap | 0.03 | kPa | 317.95 | Study a... |
| Pvap | 0.04 | kPa | 320.45 | Study a... |
| Pvap | 0.05 | kPa | 323.05 | Study a... |
| Pvap | 0.06 | kPa | 325.55 | Study a... |
| Pvap | 0.07 | kPa | 327.95 | Study a... |
| Pvap | 0.08 | kPa | 330.55 | Study a... |
| Pvap | 0.10 | kPa | 333.05 | Study a... |
| Pvap | 0.11 | kPa | 335.55 | Study a... |
| Pvap | 0.13 | kPa | 338.15 | Study a... |
| Pvap | 0.15 | kPa | 340.65 | Study a... |
| Pvap | 0.18 | kPa | 343.05 | Study a... |
| Pvap | 0.21 | kPa | 345.55 | Study a... |
| Pvap | 0.25 | kPa | 348.10 | Study a... |
| Pvap | 0.28 | kPa | 350.45 | Study a... |
| Pvap | 0.33 | kPa | 353.05 | Study a... |
| Pvap | 0.37 | kPa | 355.65 | Study a... |
| Pvap | 0.44 | kPa | 358.15 | Study a... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [388.22; 548.70] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.48062e+01 | |||
| Coefficient B | -4.40352e+03 | |||
| Coefficient C | -8.49180e+01 | |||
| Temperature range, min. | 388.22 | |||
| Temperature range, max. | 548.70 | |||
| Pvap | 1.33 | kPa | 388.22 | Calculated Property |
| Pvap | 2.99 | kPa | 406.05 | Calculated Property |
| Pvap | 6.14 | kPa | 423.88 | Calculated Property |
| Pvap | 11.76 | kPa | 441.71 | Calculated Property |
| Pvap | 21.15 | kPa | 459.54 | Calculated Property |
| Pvap | 36.08 | kPa | 477.38 | Calculated Property |
| Pvap | 58.76 | kPa | 495.21 | Calculated Property |
| Pvap | 91.88 | kPa | 513.04 | Calculated Property |
| Pvap | 138.62 | kPa | 530.87 | Calculated Property |
| Pvap | 202.63 | kPa | 548.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3-bis(1,1-dimethylethyl)-5-methyl-.
Sources
- Crippen Method
- Crippen Method
- Study and prediction of alkylbenzenes vapour pressures
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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