- InChI
- InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
- InChI Key
- GUFMBISUSZUUCB-UHFFFAOYSA-N
- Formula
- C18H30
- SMILES
-
CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(
C)C)c1 - Molecular Weight1
- 246.43
- CAS
- 1460-02-2
- Other Names
-
- 1,3,5-Tri-t-butylbenzene
- 1,3,5-Tri-tert-butylbenzene
- 1,3,5-Tris-(1,1-dimethylethyl)benzene
- 1,3,5-tris(tert-butyl)benzene
- Benzene, 1,3,5-tris(1,1-dimethylethyl)-
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (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).
- ΔfH°liquid : Liquid phase 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).
- 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).
- 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 |
|---|---|---|---|
| PAff | 848.80 | kJ/mol | NIST |
| BasG | 822.30 | kJ/mol | NIST |
| ΔcH°solid | -11049.00 ± 4.00 | kJ/mol | NIST |
| ΔfG° | 202.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -227.51 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | -306.80 ± 2.30 | kJ/mol | NIST |
| ΔfusH° | 13.40 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [79.70; 81.20] | kJ/mol |
|
| ΔsubH° | 81.20 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 79.70 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 55.37 | kJ/mol | Joback Calculated Property |
| IE | [8.19; 8.56] | eV |
|
| IE | 8.56 ± 0.07 | eV | NIST |
| IE | 8.19 | eV | NIST |
| IE | 8.46 | eV | NIST |
| log10WS | -5.41 | Crippen Calculated Property | |
| logPoct/wat | 5.579 | Crippen Calculated Property | |
| McVol | 240.720 | ml/mol | McGowan Calculated Property |
| Pc | 1493.04 | kPa | Joback Calculated Property |
| Tboil | 521.20 | K | NIST |
| Tc | 856.65 | K | Joback Calculated Property |
| Tfus | [345.05; 346.80] | K |
|
| Tfus | 345.05 ± 0.50 | K | NIST |
| Tfus | 346.30 ± 0.50 | K | NIST |
| Tfus | 346.80 ± 0.70 | K | NIST |
| Vc | 0.902 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [661.58; 773.94] | J/mol×K | [638.19; 856.65] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 660 680 700 720 740 760 780 700 800 | ||||
| Cp,gas | 661.58 | J/mol×K | 638.19 | Joback Calculated Property |
| Cp,gas | 683.70 | J/mol×K | 674.60 | Joback Calculated Property |
| Cp,gas | 704.32 | J/mol×K | 711.01 | Joback Calculated Property |
| Cp,gas | 723.53 | J/mol×K | 747.42 | Joback Calculated Property |
| Cp,gas | 741.47 | J/mol×K | 783.83 | Joback Calculated Property |
| Cp,gas | 758.23 | J/mol×K | 820.24 | Joback Calculated Property |
| Cp,gas | 773.94 | J/mol×K | 856.65 | Joback Calculated Property |
| η | [0.0000787; 0.0023578] | Pa×s | [351.34; 638.19] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 400 500 600 | ||||
| η | 0.0023578 | Pa×s | 351.34 | Joback Calculated Property |
| η | 0.0009528 | Pa×s | 399.15 | Joback Calculated Property |
| η | 0.0004674 | Pa×s | 446.96 | Joback Calculated Property |
| η | 0.0002631 | Pa×s | 494.76 | Joback Calculated Property |
| η | 0.0001639 | Pa×s | 542.57 | Joback Calculated Property |
| η | 0.0001102 | Pa×s | 590.38 | Joback Calculated Property |
| η | 0.0000787 | Pa×s | 638.19 | Joback Calculated Property |
| ΔsubH | [79.70; 79.90] | kJ/mol | [294.00; 319.50] |
|
| ΔsubH | 79.70 ± 0.40 | kJ/mol | 294.00 | NIST |
| ΔsubH | 79.90 ± 0.30 | kJ/mol | 319.50 | NIST |
| Pvap | [0.13; 0.74] | kPa | [352.15; 382.65] |
|
|
T(K) Vapor pressure (kPa) 0.1 0.2 0.3 0.4 0.5 0.6 0.7 360 370 380 | ||||
| Pvap | 0.13 | kPa | 352.15 | Study a... |
| Pvap | 0.15 | kPa | 354.45 | Study a... |
| Pvap | 0.18 | kPa | 356.65 | Study a... |
| Pvap | 0.20 | kPa | 358.95 | Study a... |
| Pvap | 0.20 | kPa | 359.15 | Study a... |
| Pvap | 0.23 | kPa | 361.35 | Study a... |
| Pvap | 0.24 | kPa | 362.05 | Study a... |
| Pvap | 0.26 | kPa | 363.45 | Study a... |
| Pvap | 0.29 | kPa | 365.15 | Study a... |
| Pvap | 0.33 | kPa | 367.45 | Study a... |
| Pvap | 0.38 | kPa | 370.15 | Study a... |
| Pvap | 0.44 | kPa | 372.65 | Study a... |
| Pvap | 0.49 | kPa | 374.95 | Study a... |
| Pvap | 0.57 | kPa | 377.35 | Study a... |
| Pvap | 0.63 | kPa | 379.55 | Study a... |
| Pvap | 0.74 | kPa | 382.65 | Study a... |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [394.70; 402.00] | K | [1.60; 2.40] |
|
| Tboilr | 394.70 | K | 1.60 | NIST |
| Tboilr | 402.00 ± 1.00 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.32; 201.91] | kPa | [391.15; 659.15] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.10369e+01 | |||
| Coefficient B | -3.28329e+03 | |||
| Coefficient C | -8.60570e+01 | |||
| Temperature range, min. | 391.15 | |||
| Temperature range, max. | 659.15 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 500 600 | ||||
| Pvap | 1.32 | kPa | 391.15 | Calculated Property |
| Pvap | 3.43 | kPa | 420.93 | Calculated Property |
| Pvap | 7.64 | kPa | 450.71 | Calculated Property |
| Pvap | 15.07 | kPa | 480.48 | Calculated Property |
| Pvap | 27.03 | kPa | 510.26 | Calculated Property |
| Pvap | 44.91 | kPa | 540.04 | Calculated Property |
| Pvap | 70.10 | kPa | 569.82 | Calculated Property |
| Pvap | 103.90 | kPa | 599.59 | Calculated Property |
| Pvap | 147.50 | kPa | 629.37 | Calculated Property |
| Pvap | 201.91 | kPa | 659.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3,5-tri-tert-butyl-.
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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