- InChI
- InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
- InChI Key
- CPPGZWWUPFWALU-UHFFFAOYSA-N
- Formula
- C8H7NO
- SMILES
- Cc1cccc(N=C=O)c1
- Molecular Weight1
- 133.15
- CAS
- 621-29-4
- Other Names
-
- 3-Methylphenyl isocyanate
- 3-Tolyl isocyanate
- Isocyanic acid, m-tolyl ester
- m-Isocyanatotoluene
- m-Methylphenyl isocyanate
- m-Tolyl isocyanate
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 11.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.87 | kJ/mol | Joback Calculated Property |
| IE | [8.70; 8.83] | eV |
|
| IE | 8.70 ± 0.10 | eV | NIST |
| IE | 8.83 | eV | NIST |
| log10WS | -6.43 | Crippen Calculated Property | |
| logPoct/wat | 1.962 | Crippen Calculated Property | |
| McVol | 107.070 | ml/mol | McGowan Calculated Property |
| Pc | 3925.85 | kPa | Joback Calculated Property |
| Tboil | 480.77 | K | Joback Calculated Property |
| Tc | 703.01 | K | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [249.52; 537.98] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 8.99653e+00 | |||
| Coefficient B | -1.84267e+03 | |||
| Coefficient C | -3.79360e+01 | |||
| Temperature range, min. | 249.52 | |||
| Temperature range, max. | 537.98 | |||
| Pvap | 1.33 | kPa | 249.52 | Calculated Property |
| Pvap | 4.19 | kPa | 281.57 | Calculated Property |
| Pvap | 10.10 | kPa | 313.62 | Calculated Property |
| Pvap | 20.26 | kPa | 345.67 | Calculated Property |
| Pvap | 35.64 | kPa | 377.72 | Calculated Property |
| Pvap | 56.88 | kPa | 409.78 | Calculated Property |
| Pvap | 84.29 | kPa | 441.83 | Calculated Property |
| Pvap | 117.88 | kPa | 473.88 | Calculated Property |
| Pvap | 157.45 | kPa | 505.93 | Calculated Property |
| Pvap | 202.66 | kPa | 537.98 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-isocyanato-3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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