- 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
- 3-Chlorophenylisocyanate
- 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).
- 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 | 0.3808 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔcH°liquid | -3277.00 ± 64.00 | kJ/mol | NIST |
| ΔcH°solid | -3264.00 ± 4.20 | kJ/mol | NIST |
| 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 | 4064.29 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tboil | 464.96 | K | Relay (1.0) Calculated Property |
| Tc | 712.22 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 269.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.321 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
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(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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 |
| Pvap | [0.06; 5.96] | kPa | [303.00; 388.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.11960e+01 | |||
| Coefficient B | -2.45744e+03 | |||
| Coefficient C | -1.26851e+02 | |||
| Reference | Zalikin, Kochetkov, et al., 1965 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 303.00 | |||
| Temperature range, max. | 388.00 | |||
| Pvap | 0.06 | kPa | 303.00 | Calculated Property |
| Pvap | 0.13 | kPa | 312.44 | Calculated Property |
| Pvap | 0.25 | kPa | 321.89 | Calculated Property |
| Pvap | 0.44 | kPa | 331.33 | Calculated Property |
| Pvap | 0.75 | kPa | 340.78 | Calculated Property |
| Pvap | 1.21 | kPa | 350.22 | Calculated Property |
| Pvap | 1.90 | kPa | 359.67 | Calculated Property |
| Pvap | 2.86 | kPa | 369.11 | Calculated Property |
| Pvap | 4.19 | kPa | 378.56 | Calculated Property |
| Pvap | 5.96 | kPa | 388.00 | Calculated Property |
| Pvap | [0.80; 28.92] | kPa | [344.00; 431.50] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.28923e+01 | |||
| Coefficient B | -3.05118e+03 | |||
| Coefficient C | -1.11257e+02 | |||
| Reference | Goldberg, Gorbushchenkov, et al., 1964, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 344.00 | |||
| Temperature range, max. | 431.50 | |||
| Pvap | 0.80 | kPa | 344.00 | Calculated Property |
| Pvap | 1.36 | kPa | 353.72 | Calculated Property |
| Pvap | 2.21 | kPa | 363.44 | Calculated Property |
| Pvap | 3.46 | kPa | 373.17 | Calculated Property |
| Pvap | 5.26 | kPa | 382.89 | Calculated Property |
| Pvap | 7.75 | kPa | 392.61 | Calculated Property |
| Pvap | 11.13 | kPa | 402.33 | Calculated Property |
| Pvap | 15.62 | kPa | 412.06 | Calculated Property |
| Pvap | 21.46 | kPa | 421.78 | Calculated Property |
| Pvap | 28.92 | kPa | 431.50 | Calculated Property |
| Pvap | [0.80; 28.92] | kPa | [344.00; 431.50] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.28923e+01 | |||
| Coefficient B | -3.05118e+03 | |||
| Coefficient C | -1.11257e+02 | |||
| Reference | Goldberg, Gorbushchenkov, et al., 1964 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 344.00 | |||
| Temperature range, max. | 431.50 | |||
| Pvap | 0.80 | kPa | 344.00 | Calculated Property |
| Pvap | 1.36 | kPa | 353.72 | Calculated Property |
| Pvap | 2.21 | kPa | 363.44 | Calculated Property |
| Pvap | 3.46 | kPa | 373.17 | Calculated Property |
| Pvap | 5.26 | kPa | 382.89 | Calculated Property |
| Pvap | 7.75 | kPa | 392.61 | Calculated Property |
| Pvap | 11.13 | kPa | 402.33 | Calculated Property |
| Pvap | 15.62 | kPa | 412.06 | Calculated Property |
| Pvap | 21.46 | kPa | 421.78 | Calculated Property |
| Pvap | 28.92 | kPa | 431.50 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-3-isocyanato-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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