- InChI
- InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
- InChI Key
- QRPPSTNABSMSCS-UHFFFAOYSA-N
- Formula
- C12H18
- SMILES
- Cc1ccc(C(C)(C)C)cc1C
- Molecular Weight1
- 162.27
- CAS
- 7397-06-0
- Other Names
-
- 1,2-Dimethyl-4-tert-butylbenzene
- 1-tert-Butyl-3,4-dimethylbenzene
- 3,4-Dimethyl-tert-butylbenzene
- 4-tert-Butyl-1,2-dimethylbenzene
- 4-tert-Butyl-o-xylene
- Benzene, 1,2-dimethyl-4-(1,1-dimethylethyl)
- Benzene, 1,2-dimethyl-4-tert-butyl
- Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-
- o-Xylene, 4-tert-butyl-
- ω : Acentric Factor.
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3825 | Relay (1.0) Calculated Property | |
| ΔfG° | 146.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -84.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.93 | Relay (1.0) 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 | [1192.00; 1205.00] |
|
|
| Inp | 1192.00 | NIST | |
| Inp | 1205.00 | NIST | |
| I | [1425.00; 1425.00] |
|
|
| I | 1425.00 | NIST | |
| I | 1425.00 | NIST | |
| I | 1425.00 | NIST | |
| I | 1425.00 | NIST | |
| Tboil | 487.15 | K | Relay (1.0) Calculated Property |
| Tc | 696.97 | K | Relay (1.0) Calculated Property |
| Tfus | 264.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.580 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 376.00 ± 1.00 | K | 2.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [206.43; 515.28] | 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 | -3.78000e+01 | |||
| Coefficient B | 1.07180e+00 | |||
| Coefficient C | -6.97920e-04 | |||
| Coefficient D | 1.79200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 206.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 261.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 310.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 353.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 391.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 423.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 451.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 475.84 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 496.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 515.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0025008; 0.0001873] | Pa×s | [278.88; 505.62] |
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 | -1.17707e+01 | |||
| Coefficient B | 1.61180e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 278.88 | |||
| Temperature range, max. | 505.62 | |||
| η | 0.0025008 | Pa×s | 278.88 | Calculated Property |
| η | 0.0015492 | Pa×s | 304.07 | Calculated Property |
| η | 0.0010327 | Pa×s | 329.27 | Calculated Property |
| η | 0.0007292 | Pa×s | 354.46 | Calculated Property |
| η | 0.0005393 | Pa×s | 379.65 | Calculated Property |
| η | 0.0004141 | Pa×s | 404.85 | Calculated Property |
| η | 0.0003279 | Pa×s | 430.04 | Calculated Property |
| η | 0.0002665 | Pa×s | 455.23 | Calculated Property |
| η | 0.0002213 | Pa×s | 480.43 | Calculated Property |
| η | 0.0001873 | Pa×s | 505.62 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [357.02; 507.87] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47344e+01 | |||
| Coefficient B | -4.08763e+03 | |||
| Coefficient C | -7.40760e+01 | |||
| Temperature range, min. | 357.02 | |||
| Temperature range, max. | 507.87 | |||
| Pvap | 1.33 | kPa | 357.02 | Calculated Property |
| Pvap | 2.99 | kPa | 373.78 | Calculated Property |
| Pvap | 6.16 | kPa | 390.54 | Calculated Property |
| Pvap | 11.79 | kPa | 407.30 | Calculated Property |
| Pvap | 21.22 | kPa | 424.06 | Calculated Property |
| Pvap | 36.19 | kPa | 440.83 | Calculated Property |
| Pvap | 58.91 | kPa | 457.59 | Calculated Property |
| Pvap | 92.04 | kPa | 474.35 | Calculated Property |
| Pvap | 138.75 | kPa | 491.11 | Calculated Property |
| Pvap | 202.63 | kPa | 507.87 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-t-Butyl-o-xylene.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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