- 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-
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -20.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.76 | kJ/mol | Joback Calculated Property |
| log10WS | -6.91 | Crippen 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 | 508.63 | K | Joback Calculated Property |
| Tc | 728.49 | K | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [362.87; 508.87] |
The Yaw...
|
| 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
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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