- InChI
- InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
- InChI Key
- DZSGDHNHQAJZCO-UHFFFAOYSA-N
- Formula
- C9H9NO
- SMILES
- Cc1cc(C)cc(N=C=O)c1
- Molecular Weight1
- 147.17
- CAS
- 54132-75-1
- Other Names
-
- 3,5-xylyl isocyanate
- Benzene, 1-isocyanato-3,5-dimethyl-
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4960 | Relay (1.0) Calculated Property | |
| ΔfG° | 98.84 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -36.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 51.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | 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 |
| Tboil | 471.03 | K | Relay (1.0) Calculated Property |
| Tc | 701.75 | K | Relay (1.0) Calculated Property |
| Tfus | 298.66 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [362.87; 508.87] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51367e+01 | |||
| Coefficient B | -4.24003e+03 | |||
| Coefficient C | -7.73230e+01 | |||
| Temperature range, min. | 362.87 | |||
| Temperature range, max. | 508.87 | |||
| Pvap | 1.33 | kPa | 362.87 | Calculated Property |
| Pvap | 2.96 | kPa | 379.09 | Calculated Property |
| Pvap | 6.07 | kPa | 395.31 | Calculated Property |
| Pvap | 11.59 | kPa | 411.54 | Calculated Property |
| Pvap | 20.85 | kPa | 427.76 | Calculated Property |
| Pvap | 35.61 | kPa | 443.98 | Calculated Property |
| Pvap | 58.13 | kPa | 460.20 | Calculated Property |
| Pvap | 91.17 | kPa | 476.43 | Calculated Property |
| Pvap | 138.06 | kPa | 492.65 | Calculated Property |
| Pvap | 202.65 | kPa | 508.87 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Dimethylphenyl 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. Take the time to validate and double check the source of the data.