- 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
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -3320.50 ± 5.10 | kJ/mol | NIST |
| ΔcH°solid | -3259.00 ± 4.20 | kJ/mol | NIST |
| 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; 1100.00] |
|
|
| Inp | 1100.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Tboil | 468.21 | K | Relay (1.0) Calculated Property |
| Tc | 705.45 | K | Relay (1.0) Calculated Property |
| Tfus | 328.75 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
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(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 |
| Pvap | [0.33; 30.29] | kPa | [323.00; 433.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.63124e+01 | |||
| Coefficient B | -1.52854e+04 | |||
| Coefficient C | 2.34438e+02 | |||
| Reference | Konstantinov, zhuravlev, et al., 1967 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 323.00 | |||
| Temperature range, max. | 433.00 | |||
| Pvap | 0.33 | kPa | 323.00 | Calculated Property |
| Pvap | 0.59 | kPa | 335.22 | Calculated Property |
| Pvap | 1.04 | kPa | 347.44 | Calculated Property |
| Pvap | 1.79 | kPa | 359.67 | Calculated Property |
| Pvap | 3.01 | kPa | 371.89 | Calculated Property |
| Pvap | 4.96 | kPa | 384.11 | Calculated Property |
| Pvap | 8.00 | kPa | 396.33 | Calculated Property |
| Pvap | 12.68 | kPa | 408.56 | Calculated Property |
| Pvap | 19.76 | kPa | 420.78 | Calculated Property |
| Pvap | 30.29 | kPa | 433.00 | Calculated Property |
| Pvap | [0.28; 17.63] | kPa | [333.00; 423.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 9.40615e+00 | |||
| Coefficient B | -1.51747e+03 | |||
| Coefficient C | -1.90849e+02 | |||
| Reference | Zalikin, Kochetkov, et al., 1965 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 333.00 | |||
| Temperature range, max. | 423.00 | |||
| Pvap | 0.28 | kPa | 333.00 | Calculated Property |
| Pvap | 0.57 | kPa | 343.00 | Calculated Property |
| Pvap | 1.05 | kPa | 353.00 | Calculated Property |
| Pvap | 1.81 | kPa | 363.00 | Calculated Property |
| Pvap | 2.93 | kPa | 373.00 | Calculated Property |
| Pvap | 4.52 | kPa | 383.00 | Calculated Property |
| Pvap | 6.68 | kPa | 393.00 | Calculated Property |
| Pvap | 9.52 | kPa | 403.00 | Calculated Property |
| Pvap | 13.14 | kPa | 413.00 | Calculated Property |
| Pvap | 17.63 | kPa | 423.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-4-isocyanato-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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