- InChI
- InChI=1S/C16H20Cl2N2O/c1-10(13-6-5-12(17)8-14(13)18)20-15(21)7-11(9-19)16(2,3)4/h5-6,8,10-11H,7H2,1-4H3,(H,20,21)/t10-,11?/m0/s1
- InChI Key
- WAMRRIFBQYWBRY-VUWPPUDQSA-N
- Formula
- C16H20Cl2N2O
- SMILES
-
CC(NC(=O)CC(C#N)C(C)(C)C)c1ccc
(Cl)cc1Cl - Molecular Weight1
- 327.25
- 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 | 0.6547 | Relay (1.0) Calculated Property | |
| ΔfG° | 244.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -195.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.747 | Crippen Calculated Property | |
| McVol | 249.950 | ml/mol | McGowan Calculated Property |
| Pc | 1678.28 | kPa | Joback Calculated Property |
| Inp | 2114.00 | NIST | |
| Tboil | 603.40 | K | Relay (1.0) Calculated Property |
| Tc | 893.67 | K | Relay (1.0) Calculated Property |
| Tfus | 411.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.855 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [706.93; 767.32] | J/mol×K | [878.99; 1111.90] | 
|
| Cp,gas | 706.93 | J/mol×K | 878.99 | Joback Calculated Property |
| Cp,gas | 719.00 | J/mol×K | 917.81 | Joback Calculated Property |
| Cp,gas | 730.16 | J/mol×K | 956.63 | Joback Calculated Property |
| Cp,gas | 740.49 | J/mol×K | 995.44 | Joback Calculated Property |
| Cp,gas | 750.07 | J/mol×K | 1034.26 | Joback Calculated Property |
| Cp,gas | 758.99 | J/mol×K | 1073.08 | Joback Calculated Property |
| Cp,gas | 767.32 | J/mol×K | 1111.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diclocymet, isomer 2.
Sources
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