- InChI
- InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
- InChI Key
- COFNCCWGWXFACE-UHFFFAOYSA-N
- Formula
- C7H4Cl2N2
- SMILES
- N#Cc1cc(Cl)c(N)c(Cl)c1
- Molecular Weight1
- 187.03
- CAS
- 78473-00-4
- Other Names
-
- 4-amino-3,5-dichlorobenzonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 183.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.86 | kJ/mol | Joback Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.447 | Crippen Calculated Property | |
| McVol | 121.570 | ml/mol | McGowan Calculated Property |
| Tboil | 559.77 | K | Relay (1.0) Calculated Property |
| Tfus | 391.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.93; 281.81] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 5.47900e+01 | |||
| Coefficient B | 4.21700e-01 | |||
| Coefficient C | -2.40280e-04 | |||
| Coefficient D | 4.56000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.93 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 175.92 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 196.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.54 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 230.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 244.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 256.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 266.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 274.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 281.81 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 4-amino-3,5-dichloro-.
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).
- 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
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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