- InChI
- InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
- InChI Key
- ADAKRBAJFHTIEW-UHFFFAOYSA-N
- Formula
- C7H4ClNO
- SMILES
- O=C=Nc1ccc(Cl)cc1
- Molecular Weight1
- 153.57
- CAS
- 104-12-1
- Other Names
-
- 1-Chloro-4-isocyanatobenzene
- 4-Chloro-iso-cyanatobenzene
- 4-Chlorophenyl isocyanate
- Isocyanic acid, p-chlorophenyl ester
- NSC 76589
- PCPI
- p-Chlorfenylisokyanat
- p-Chlorophenyl isocyanate
- para-Chlorophenyl isocyanate
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid 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).
- Inp : Non-polar retention indices.
- 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 | 0.4277 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3320.50 ± 5.10 | kJ/mol | NIST |
| ΔcH°solid | -3259.00 ± 4.20 | kJ/mol | NIST |
| ΔfG° | 85.55 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -21.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -83.70 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 49.80 ± 0.20 | kJ/mol | NIST |
| IE | 8.80 ± 0.10 | eV | NIST |
| log10WS | -2.94 | 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 |
| Inp | 1100.00 | NIST | |
| Tboil | 468.21 | K | Relay (1.0) Calculated Property |
| Tc | 703.32 | K | Relay (1.0) Calculated Property |
| Tfus | 333.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.370 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 210.90 | J/mol×K | 282.00 | NIST |
| ΔvapH | [44.30; 48.90] | kJ/mol | [378.00; 403.00] | 
|
| ΔvapH | 44.30 | kJ/mol | 378.00 | NIST |
| ΔvapH | 48.90 | kJ/mol | 403.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.30; 202.68] | kPa | [323.00; 499.35] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 3.21752e+01 | |||
| Coefficient B | -2.42416e+04 | |||
| Coefficient C | 4.03048e+02 | |||
| Temperature range, min. | 323.00 | |||
| Temperature range, max. | 499.35 | |||
| Pvap | 0.30 | kPa | 323.00 | Calculated Property |
| Pvap | 0.71 | kPa | 342.59 | Calculated Property |
| Pvap | 1.64 | kPa | 362.19 | Calculated Property |
| Pvap | 3.62 | kPa | 381.78 | Calculated Property |
| Pvap | 7.69 | kPa | 401.38 | Calculated Property |
| Pvap | 15.74 | kPa | 420.97 | Calculated Property |
| Pvap | 31.18 | kPa | 440.57 | Calculated Property |
| Pvap | 59.86 | kPa | 460.16 | Calculated Property |
| Pvap | 111.65 | kPa | 479.76 | Calculated Property |
| Pvap | 202.68 | kPa | 499.35 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-4-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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