- InChI
- InChI=1S/C11H16/c1-9-6-5-7-10(8-9)11(2,3)4/h5-8H,1-4H3
- InChI Key
- JTIAYWZZZOZUTK-UHFFFAOYSA-N
- Formula
- C11H16
- SMILES
- Cc1cccc(C(C)(C)C)c1
- Molecular Weight1
- 148.25
- CAS
- 1075-38-3
- Other Names
-
- 1-Methyl-3-tert-butylbenzene
- 1-tert-Butyl-3-Methylbenzene
- 3-tert-Butyltoluene
- Benzene, 1-methyl-3-(1,1-dimethylethyl)-
- Benzene, 1-methyl-3-(1,1-dimethylpropyl)
- Toluene, m-tert-butyl-
- benzene, 1(1,1-dimethylethyl)-3-meth
- m-tert-Butyltoluene
- 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).
- 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).
- 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 | 0.3381 | Relay (1.0) Calculated Property | |
| ΔfG° | 147.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -54.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 10.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [51.10; 51.30] | kJ/mol |
|
| ΔvapH° | 51.10 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 51.30 ± 0.60 | kJ/mol | NIST |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.293 | Crippen Calculated Property | |
| McVol | 142.090 | ml/mol | McGowan Calculated Property |
| Pc | 2659.77 | kPa | Joback Calculated Property |
| Inp | [1051.12; 1083.00] |
|
|
| Inp | 1067.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1053.60 | NIST | |
| Inp | 1056.10 | NIST | |
| Inp | 1051.12 | NIST | |
| Inp | 1067.50 | NIST | |
| Inp | 1062.30 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | Outlier 1083.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1052.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1052.00 | NIST | |
| Ip | [1296.00; 1361.00] |
|
|
| Ip | 1330.00 | NIST | |
| Ip | 1332.00 | NIST | |
| Ip | 1343.00 | NIST | |
| Ip | 1353.00 | NIST | |
| Ip | 1361.00 | NIST | |
| Ip | 1322.00 | NIST | |
| Ip | Outlier 1296.00 | NIST | |
| Ip | 1330.00 | NIST | |
| Ip | 1322.00 | NIST | |
| Tboil | [459.00; 462.50] | K |
|
| Tboil | 462.50 | K | NIST |
| Tboil | 462.50 ± 0.50 | K | NIST |
| Tboil | 462.44 ± 0.20 | K | NIST |
| Tboil | 462.44 ± 0.20 | K | NIST |
| Tboil | 461.00 ± 3.00 | K | NIST |
| Tboil | Outlier 459.00 ± 6.00 | K | NIST |
| Tc | 670.44 | K | Relay (1.0) Calculated Property |
| Tfus | [231.74; 232.15] | K |
|
| Tfus | Outlier 232.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 231.74 ± 0.04 | K | NIST |
| Tfus | 231.75 ± 0.04 | K | NIST |
| Tfus | 231.78 ± 0.03 | K | NIST |
| Tfus | 231.74 ± 0.07 | K | NIST |
| Tfus | 231.75 ± 0.05 | K | NIST |
| Tfus | 231.78 ± 0.04 | K | NIST |
| Tfus | 231.76 ± 0.10 | K | NIST |
| Tfus | 231.76 ± 0.15 | K | NIST |
| Vc | 0.524 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 51.40 ± 0.60 | kJ/mol | 296.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [182.67; 466.73] | 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 | -5.11900e+01 | |||
| Coefficient B | 1.03628e+00 | |||
| Coefficient C | -7.10560e-04 | |||
| Coefficient D | 1.92200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 182.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 235.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 280.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 320.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 354.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 384.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 409.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 431.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 450.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 466.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0068293; 0.0001958] | Pa×s | [231.76; 487.62] |
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 | -1.17561e+01 | |||
| Coefficient B | 1.56890e+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. | 231.76 | |||
| Temperature range, max. | 487.62 | |||
| η | 0.0068293 | Pa×s | 231.76 | Calculated Property |
| η | 0.0032594 | Pa×s | 260.19 | Calculated Property |
| η | 0.0017996 | Pa×s | 288.62 | Calculated Property |
| η | 0.0011053 | Pa×s | 317.05 | Calculated Property |
| η | 0.0007356 | Pa×s | 345.47 | Calculated Property |
| η | 0.0005208 | Pa×s | 373.90 | Calculated Property |
| η | 0.0003872 | Pa×s | 402.33 | Calculated Property |
| η | 0.0002993 | Pa×s | 430.76 | Calculated Property |
| η | 0.0002389 | Pa×s | 459.19 | Calculated Property |
| η | 0.0001958 | Pa×s | 487.62 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [338.67; 493.64] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40175e+01 | |||
| Coefficient B | -3.68728e+03 | |||
| Coefficient C | -7.01090e+01 | |||
| Temperature range, min. | 338.67 | |||
| Temperature range, max. | 493.64 | |||
| Pvap | 1.33 | kPa | 338.67 | Calculated Property |
| Pvap | 3.05 | kPa | 355.89 | Calculated Property |
| Pvap | 6.35 | kPa | 373.11 | Calculated Property |
| Pvap | 12.21 | kPa | 390.33 | Calculated Property |
| Pvap | 21.98 | kPa | 407.55 | Calculated Property |
| Pvap | 37.36 | kPa | 424.76 | Calculated Property |
| Pvap | 60.46 | kPa | 441.98 | Calculated Property |
| Pvap | 93.77 | kPa | 459.20 | Calculated Property |
| Pvap | 140.11 | kPa | 476.42 | Calculated Property |
| Pvap | 202.64 | kPa | 493.64 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-(1,1-dimethylethyl)-3-methyl-.
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
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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