- InChI
- InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
- InChI Key
- FZSPYHREEHYLCB-UHFFFAOYSA-N
- Formula
- C12H18
- SMILES
- Cc1cc(C)cc(C(C)(C)C)c1
- Molecular Weight1
- 162.27
- CAS
- 98-19-1
- Other Names
-
- 1,3-Dimethyl-5-tert-butylbenzene
- 1-tert-Butyl-3,5-dimethylbenzene
- 1-tert-Butyl-3,5-dimethylbezene
- 4-tert-Butyl-2,6-dimethylbenzene
- 5-tert-Butyl-1,3-dimethylbenzene
- 5-tert-Butyl-m-xylene
- Benzene, 1,3-dimethyl-5-(1,1-dimethylethyl)
- Benzene, 1,3-dimethyl-5-tert-butyl
- Benzene, 5-tert-butyl-1,3-dimethyl-
- NSC 11016
- m-Xylene, 5-tert-butyl-
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 146.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -86.17 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 12.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.60 ± 0.60 | kJ/mol | NIST |
| log10WS | -3.74 | Crippen Calculated Property | |
| logPoct/wat | 3.601 | Crippen Calculated Property | |
| McVol | 156.180 | ml/mol | McGowan Calculated Property |
| Pc | 2379.54 | kPa | Joback Calculated Property |
| Inp | [1140.00; 1169.60] |
|
|
| Inp | 1152.00 | NIST | |
| Inp | 1151.00 | NIST | |
| Inp | 1146.85 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1163.00 | NIST | |
| Inp | 1169.60 | NIST | |
| Inp | 1163.60 | NIST | |
| Inp | 1164.00 | NIST | |
| Inp | 1165.20 | NIST | |
| Inp | 1165.00 | NIST | |
| Inp | 1163.00 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | Outlier 1140.00 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | 1169.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1163.60 | NIST | |
| Inp | 1160.00 | NIST | |
| Inp | 1169.00 | NIST | |
| I | [1385.00; 1430.80] |
|
|
| I | 1391.40 | NIST | |
| I | 1430.80 | NIST | |
| I | 1385.00 | NIST | |
| I | 1385.00 | NIST | |
| I | 1385.00 | NIST | |
| Tboil | [475.00; 482.00] | K |
|
| Tboil | 478.70 | K | NIST |
| Tboil | 475.00 | K | NIST |
| Tboil | 482.00 ± 1.50 | K | NIST |
| Tc | 722.03 | K | Joback Calculated Property |
| Tfus | 254.90 ± 1.50 | K | NIST |
| Vc | 0.589 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [349.74; 439.68] | J/mol×K | [507.37; 722.03] |
|
| Cp,gas | 349.74 | J/mol×K | 507.37 | Joback Calculated Property |
| Cp,gas | 367.17 | J/mol×K | 543.15 | Joback Calculated Property |
| Cp,gas | 383.55 | J/mol×K | 578.92 | Joback Calculated Property |
| Cp,gas | 398.95 | J/mol×K | 614.70 | Joback Calculated Property |
| Cp,gas | 413.40 | J/mol×K | 650.48 | Joback Calculated Property |
| Cp,gas | 426.96 | J/mol×K | 686.25 | Joback Calculated Property |
| Cp,gas | 439.68 | J/mol×K | 722.03 | Joback Calculated Property |
| η | [0.0001852; 0.0025008] | Pa×s | [278.88; 507.37] |
|
| η | 0.0025008 | Pa×s | 278.88 | Joback Calculated Property |
| η | 0.0012488 | Pa×s | 316.96 | Joback Calculated Property |
| η | 0.0007238 | Pa×s | 355.04 | Joback Calculated Property |
| η | 0.0004663 | Pa×s | 393.12 | Joback Calculated Property |
| η | 0.0003246 | Pa×s | 431.21 | Joback Calculated Property |
| η | 0.0002397 | Pa×s | 469.29 | Joback Calculated Property |
| η | 0.0001852 | Pa×s | 507.37 | Joback Calculated Property |
| ΔvapH | [56.50; 59.80] | kJ/mol | [301.00; 348.00] |
|
| ΔvapH | 56.50 ± 0.60 | kJ/mol | 301.00 | NIST |
| ΔvapH | 59.80 | kJ/mol | 348.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [358.62; 509.97] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.47383e+01 | |||
| Coefficient B | -4.10383e+03 | |||
| Coefficient C | -7.46320e+01 | |||
| Temperature range, min. | 358.62 | |||
| Temperature range, max. | 509.97 | |||
| Pvap | 1.33 | kPa | 358.62 | Calculated Property |
| Pvap | 2.99 | kPa | 375.44 | Calculated Property |
| Pvap | 6.16 | kPa | 392.25 | Calculated Property |
| Pvap | 11.79 | kPa | 409.07 | Calculated Property |
| Pvap | 21.22 | kPa | 425.89 | Calculated Property |
| Pvap | 36.19 | kPa | 442.70 | Calculated Property |
| Pvap | 58.90 | kPa | 459.52 | Calculated Property |
| Pvap | 92.04 | kPa | 476.34 | Calculated Property |
| Pvap | 138.76 | kPa | 493.15 | Calculated Property |
| Pvap | 202.66 | kPa | 509.97 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
property mean.