- InChI
- InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
- InChI Key
- SNIZBGQMWRHNDY-UHFFFAOYSA-N
- Formula
- C10H11N
- SMILES
- Cc1cc(C)c(C#N)c(C)c1
- Molecular Weight1
- 145.20
- CAS
- 2571-52-0
- Other Names
-
- 2,4,6-trimethylbenzonitrile
- Cyanomesitylene
- Mesitonitrile
- Mesitylnitrile
- «beta»-Isodurylonitrile
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid 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).
- 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).
- 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 | 0.4720 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-5530.70; -5513.60] | kJ/mol |
|
| ΔcH°solid | -5530.70 ± 0.90 | kJ/mol | NIST |
| ΔcH°solid | -5513.60 ± 2.80 | kJ/mol | NIST |
| ΔfG° | 250.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [84.50; 106.40] | kJ/mol |
|
| ΔfH°gas | 106.40 ± 2.30 | kJ/mol | NIST |
| ΔfH°gas | 84.50 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | [6.50; 23.50] | kJ/mol |
|
| ΔfH°solid | 23.50 ± 1.60 | kJ/mol | NIST |
| ΔfH°solid | 6.50 ± 2.80 | kJ/mol | NIST |
| ΔfusH° | 15.50 | kJ/mol | Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study |
| ΔsubH° | [78.00; 82.90] | kJ/mol |
|
| ΔsubH° | 82.90 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 82.90 | kJ/mol | NIST |
| ΔsubH° | 82.90 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 78.00 ± 1.20 | kJ/mol | NIST |
| ΔsubH° | 78.00 | kJ/mol | NIST |
| ΔvapH° | 63.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.484 | Crippen Calculated Property | |
| McVol | 129.380 | ml/mol | McGowan Calculated Property |
| Pc | 2721.17 | kPa | Joback Calculated Property |
| Tboil | 525.64 | K | Relay (1.0) Calculated Property |
| Tc | 757.23 | K | Relay (1.0) Calculated Property |
| Tfus | 343.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [286.23; 346.94] | J/mol×K | [572.10; 798.67] |
|
| Cp,gas | 286.23 | J/mol×K | 572.10 | Joback Calculated Property |
| Cp,gas | 297.88 | J/mol×K | 609.86 | Joback Calculated Property |
| Cp,gas | 308.90 | J/mol×K | 647.62 | Joback Calculated Property |
| Cp,gas | 319.30 | J/mol×K | 685.38 | Joback Calculated Property |
| Cp,gas | 329.10 | J/mol×K | 723.15 | Joback Calculated Property |
| Cp,gas | 338.30 | J/mol×K | 760.91 | Joback Calculated Property |
| Cp,gas | 346.94 | J/mol×K | 798.67 | Joback Calculated Property |
| Cp,solid | 220.50 | J/mol×K | 298.15 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [400.97; 557.98] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.52324e+01 | |||
| Coefficient B | -4.63378e+03 | |||
| Coefficient C | -9.09130e+01 | |||
| Temperature range, min. | 400.97 | |||
| Temperature range, max. | 557.98 | |||
| Pvap | 1.33 | kPa | 400.97 | Calculated Property |
| Pvap | 2.96 | kPa | 418.42 | Calculated Property |
| Pvap | 6.04 | kPa | 435.86 | Calculated Property |
| Pvap | 11.54 | kPa | 453.31 | Calculated Property |
| Pvap | 20.76 | kPa | 470.75 | Calculated Property |
| Pvap | 35.47 | kPa | 488.20 | Calculated Property |
| Pvap | 57.94 | kPa | 505.64 | Calculated Property |
| Pvap | 90.96 | kPa | 523.09 | Calculated Property |
| Pvap | 137.89 | kPa | 540.53 | Calculated Property |
| Pvap | 202.63 | kPa | 557.98 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 2,4,6-trimethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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