- InChI
- InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
- InChI Key
- HHIRBXHEYVDUAM-UHFFFAOYSA-N
- Formula
- C7H4ClNO
- SMILES
- O=C=Nc1cccc(Cl)c1
- Molecular Weight1
- 153.57
- CAS
- 2909-38-8
- Other Names
-
- 1-Chloro-3-isocyanatobenzene
- 3-Chloroisocyanatobenzene
- 3-Chlorophenyl isocyanate
- Isocyanic acid, m-chlorophenyl ester
- m-Chlorfenylisokyanat
- m-Chlorophenyl isocyanate
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4195 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3277.00 ± 64.00 | kJ/mol | NIST |
| ΔcH°solid | -3264.00 ± 4.20 | kJ/mol | NIST |
| ΔfG° | 86.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -23.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -82.80 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 54.00 ± 0.20 | kJ/mol | NIST |
| IE | 9.00 ± 0.10 | eV | NIST |
| log10WS | -2.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.307 | Crippen Calculated Property | |
| McVol | 105.220 | ml/mol | McGowan Calculated Property |
| Pc | 4233.04 | kPa | Joback Calculated Property |
| Tboil | 464.96 | K | Relay (1.0) Calculated Property |
| Tc | 711.87 | K | Relay (1.0) Calculated Property |
| Tfus | 270.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.373 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 187.00 | J/mol×K | 294.20 | NIST |
| ΔvapH | 53.10 | kJ/mol | 388.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.92; 202.63] | kPa | [344.00; 505.50] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.35996e+01 | |||
| Coefficient B | -3.39408e+03 | |||
| Coefficient C | -9.59960e+01 | |||
| Temperature range, min. | 344.00 | |||
| Temperature range, max. | 505.50 | |||
| Pvap | 0.92 | kPa | 344.00 | Calculated Property |
| Pvap | 2.31 | kPa | 361.94 | Calculated Property |
| Pvap | 5.18 | kPa | 379.89 | Calculated Property |
| Pvap | 10.54 | kPa | 397.83 | Calculated Property |
| Pvap | 19.80 | kPa | 415.78 | Calculated Property |
| Pvap | 34.81 | kPa | 433.72 | Calculated Property |
| Pvap | 57.79 | kPa | 451.67 | Calculated Property |
| Pvap | 91.40 | kPa | 469.61 | Calculated Property |
| Pvap | 138.59 | kPa | 487.56 | Calculated Property |
| Pvap | 202.63 | kPa | 505.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-3-isocyanato-.
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
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