- InChI
- InChI=1S/C12H15NO/c1-9-6-5-7-10(12(2,3)4)11(9)13-8-14/h5-7H,1-4H3
- InChI Key
- VCHAHDOWZAYVEM-UHFFFAOYSA-N
- Formula
- C12H15NO
- SMILES
- Cc1cccc(C(C)(C)C)c1N=C=O
- Molecular Weight1
- 189.25
- CAS
- 13680-30-3
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -88.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 60.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.260 | Crippen Calculated Property | |
| McVol | 163.430 | ml/mol | McGowan Calculated Property |
| Tboil | 499.13 | K | Relay (1.0) Calculated Property |
| Tfus | 267.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [383.12; 578.59] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.29900e+01 | |||
| Coefficient B | -3.79496e+03 | |||
| Coefficient C | -8.43620e+01 | |||
| Temperature range, min. | 383.12 | |||
| Temperature range, max. | 578.59 | |||
| Pvap | 1.33 | kPa | 383.12 | Calculated Property |
| Pvap | 3.15 | kPa | 404.84 | Calculated Property |
| Pvap | 6.69 | kPa | 426.56 | Calculated Property |
| Pvap | 12.96 | kPa | 448.28 | Calculated Property |
| Pvap | 23.32 | kPa | 470.00 | Calculated Property |
| Pvap | 39.40 | kPa | 491.71 | Calculated Property |
| Pvap | 63.15 | kPa | 513.43 | Calculated Property |
| Pvap | 96.70 | kPa | 535.15 | Calculated Property |
| Pvap | 142.39 | kPa | 556.87 | Calculated Property |
| Pvap | 202.65 | kPa | 578.59 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Tert-butyl-6-methylphenyl isocyanate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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