- InChI
- InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
- InChI Key
- CGMJQQJSWIRRRL-UHFFFAOYSA-N
- Formula
- C15H10BrClN2O
- SMILES
-
O=C1CN=C(c2ccccc2Cl)c2cc(Br)cc
c2N1 - Molecular Weight1
- 349.61
- CAS
- 66173-95-3
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- 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 | 0.6484 | Relay (1.0) Calculated Property | |
| ΔfG° | 420.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 112.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.892 | Crippen Calculated Property | |
| McVol | 210.800 | ml/mol | McGowan Calculated Property |
| Pc | 3403.91 | kPa | Joback Calculated Property |
| Inp | [2270.00; 2270.00] |
|
|
| Inp | 2270.00 | NIST | |
| Inp | 2270.00 | NIST | |
| Tboil | 699.68 | K | Relay (1.0) Calculated Property |
| Tc | 1053.60 | K | Relay (1.0) Calculated Property |
| Tfus | 497.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.716 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [572.37; 611.61] | J/mol×K | [908.65; 1209.16] |
|
| Cp,gas | 572.37 | J/mol×K | 908.65 | Joback Calculated Property |
| Cp,gas | 583.75 | J/mol×K | 958.73 | Joback Calculated Property |
| Cp,gas | 593.17 | J/mol×K | 1008.82 | Joback Calculated Property |
| Cp,gas | 600.64 | J/mol×K | 1058.90 | Joback Calculated Property |
| Cp,gas | 606.19 | J/mol×K | 1108.99 | Joback Calculated Property |
| Cp,gas | 609.84 | J/mol×K | 1159.07 | Joback Calculated Property |
| Cp,gas | 611.61 | J/mol×K | 1209.16 | Joback Calculated Property |
Similar Compounds
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Sources
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