- InChI
- InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
- InChI Key
- DGTNSSLYPYDJGL-UHFFFAOYSA-N
- Formula
- C7H5NO
- SMILES
- O=C=Nc1ccccc1
- Molecular Weight1
- 119.12
- CAS
- 103-71-9
- Other Names
-
- Additive TI
- CARBANIL
- Fenylisokyanat
- ISOCYANATOBENZENE
- Isocyanic acid, phenyl ester
- Karbanil
- Mondur P
- NSC 74454
- PHENYL CARBONIMIDE
- Phenyl ester of isocyanic acid
- Phenyl isocyanate
- Phenylcarbimide
- UN 2487
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- ρc : Critical density (kg/m3).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ΔcH°liquid | [-3455.10; -3402.00] | kJ/mol |
|
| ΔcH°liquid | -3408.07 ± 0.85 | kJ/mol | NIST |
| ΔcH°liquid | -3455.10 ± 1.30 | kJ/mol | NIST |
| ΔcH°liquid | -3402.00 | kJ/mol | NIST |
| ΔfH°gas | [-22.10; -14.50] | kJ/mol |
|
| ΔfH°gas | -14.50 ± 1.20 | kJ/mol | NIST |
| ΔfH°gas | -22.10 | kJ/mol | NIST |
| ΔfH°liquid | [-61.10; -33.90] | kJ/mol |
|
| ΔfH°liquid | -61.10 ± 1.10 | kJ/mol | NIST |
| ΔfH°liquid | -33.90 ± 1.30 | kJ/mol | NIST |
| ΔfH°liquid | -33.90 ± 1.30 | kJ/mol | NIST |
| ΔvapH° | [45.00; 46.50] | kJ/mol |
|
| ΔvapH° | 46.50 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 46.50 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 45.00 | kJ/mol | NIST |
| IE | [8.77; 9.20] | eV |
|
| IE | 8.77 ± 0.02 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 9.20 | eV | NIST |
| IE | 8.77 ± 0.02 | eV | NIST |
| IE | 9.00 | eV | NIST |
| log10WS | -5.95 | Crippen Calculated Property | |
| logPoct/wat | 1.654 | Crippen Calculated Property | |
| McVol | 92.980 | ml/mol | McGowan Calculated Property |
| Pc | [4000.00; 4540.00] | kPa |
|
| Pc | 4000.00 | kPa | Critica... |
| Pc | 4540.00 ± 300.00 | kPa | NIST |
| ρc | 348.79 ± 20.25 | kg/m3 | NIST |
| Inp | [142.80; 142.80] |
|
|
| Inp | 142.80 | NIST | |
| Inp | 142.80 | NIST | |
| Tboil | 452.91 | K | Joback Calculated Property |
| Tc | 675.00 ± 3.00 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 186.20 | J/mol×K | 298.15 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [322.74; 466.65] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.55620e+01 | |||
| Coefficient B | -4.48522e+03 | |||
| Coefficient C | -2.90940e+01 | |||
| Temperature range, min. | 322.74 | |||
| Temperature range, max. | 466.65 | |||
| Pvap | 1.33 | kPa | 322.74 | Calculated Property |
| Pvap | 2.93 | kPa | 338.73 | Calculated Property |
| Pvap | 5.98 | kPa | 354.72 | Calculated Property |
| Pvap | 11.39 | kPa | 370.71 | Calculated Property |
| Pvap | 20.48 | kPa | 386.70 | Calculated Property |
| Pvap | 35.04 | kPa | 402.69 | Calculated Property |
| Pvap | 57.35 | kPa | 418.68 | Calculated Property |
| Pvap | 90.30 | kPa | 434.67 | Calculated Property |
| Pvap | 137.35 | kPa | 450.66 | Calculated Property |
| Pvap | 202.63 | kPa | 466.65 | Calculated Property |
| Pvap | [4.76e-03; 4090.52] | kPa | [243.15; 648.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 6.19158e+01 | |||
| Coefficient B | -7.31927e+03 | |||
| Coefficient C | -6.80993e+00 | |||
| Coefficient D | 4.24507e-06 | |||
| Temperature range, min. | 243.15 | |||
| Temperature range, max. | 648.00 | |||
| Pvap | 4.76e-03 | kPa | 243.15 | Calculated Property |
| Pvap | 0.18 | kPa | 288.13 | Calculated Property |
| Pvap | 2.36 | kPa | 333.12 | Calculated Property |
| Pvap | 15.59 | kPa | 378.10 | Calculated Property |
| Pvap | 66.18 | kPa | 423.08 | Calculated Property |
| Pvap | 207.89 | kPa | 468.07 | Calculated Property |
| Pvap | 528.74 | kPa | 513.05 | Calculated Property |
| Pvap | 1155.97 | kPa | 558.03 | Calculated Property |
| Pvap | 2264.01 | kPa | 603.02 | Calculated Property |
| Pvap | 4090.52 | kPa | 648.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, isocyanato-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Critical Point and Vapor Pressure Measurements for 17 Compounds by a Low Residence Time Flow Method
- Joback Method
- KDB
- 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.