- InChI
- InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
- InChI Key
- YQLRKXVEALTVCZ-UHFFFAOYSA-N
- Formula
- C9H9NO
- SMILES
- Cc1cccc(C)c1N=C=O
- Molecular Weight1
- 147.17
- CAS
- 28556-81-2
- Other Names
-
- Benzene, 2-isocyanato-1,3-dimethyl-
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -28.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 53.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.58 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.271 | Crippen Calculated Property | |
| McVol | 121.160 | ml/mol | McGowan Calculated Property |
| Pc | 3431.89 | kPa | Joback Calculated Property |
| Tc | 699.87 | K | Relay (1.0) Calculated Property |
| Tfus | 265.99 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, 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 | [256.32; 568.07] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 8.79270e+00 | |||
| Coefficient B | -1.83729e+03 | |||
| Coefficient C | -4.02990e+01 | |||
| Temperature range, min. | 256.32 | |||
| Temperature range, max. | 568.07 | |||
| Pvap | 1.33 | kPa | 256.32 | Calculated Property |
| Pvap | 4.32 | kPa | 290.96 | Calculated Property |
| Pvap | 10.52 | kPa | 325.60 | Calculated Property |
| Pvap | 21.12 | kPa | 360.24 | Calculated Property |
| Pvap | 37.01 | kPa | 394.88 | Calculated Property |
| Pvap | 58.69 | kPa | 429.51 | Calculated Property |
| Pvap | 86.31 | kPa | 464.15 | Calculated Property |
| Pvap | 119.76 | kPa | 498.79 | Calculated Property |
| Pvap | 158.69 | kPa | 533.43 | Calculated Property |
| Pvap | 202.65 | kPa | 568.07 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,6-Dimethylphenyl isocyanate.
Sources
- Cheméo Relay (1.0)
- 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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