![N-(4-([(anilinocarbothioyl)amino]methyl)-2,3,5,6-tetrachlorobenzyl)-n'-phenylthiourea](/cid/52-230-8/N-4-anilinocarbothioyl-amino-methyl-2-3-5-6-tetrachlorobenzyl-n-phenylthiourea.png "N-(4-([(anilinocarbothioyl)amino]methyl)-2,3,5,6-tetrachlorobenzyl)-n'-phenylthiourea")
- InChI
- InChI=1S/C22H18Cl4N4S2/c23-17-15(11-27-21(31)29-13-7-3-1-4-8-13)18(24)20(26)16(19(17)25)12-28-22(32)30-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,27,29,31)(H2,28,30,32)
- InChI Key
- YLWRZAMVTARRNK-UHFFFAOYSA-N
- Formula
- C22H18Cl4N4S2
- SMILES
-
S=C(NCc1c(Cl)c(Cl)c(CNC(=S)Nc2
ccccc2)c(Cl)c1Cl)Nc1ccccc1 - Molecular Weight1
- 544.35
- CAS
- 116401-11-7
- 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).
- 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 | 0.9748 | Relay (1.0) Calculated Property | |
| ΔfG° | 967.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 275.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 79.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 185.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.273 | Crippen Calculated Property | |
| McVol | 362.540 | ml/mol | McGowan Calculated Property |
| Pc | 1851.52 | kPa | Joback Calculated Property |
| Tboil | 778.29 | K | Relay (1.0) Calculated Property |
| Tc | 1281.42 | K | Relay (1.0) Calculated Property |
| Tfus | 545.54 | K | Relay (1.0) Calculated Property |
| Vc | 1.179 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1051.23; 1197.92] | J/mol×K | [1298.18; 1592.63] | 
|
| Cp,gas | 1051.23 | J/mol×K | 1298.18 | Joback Calculated Property |
| Cp,gas | 1070.12 | J/mol×K | 1347.26 | Joback Calculated Property |
| Cp,gas | 1090.77 | J/mol×K | 1396.33 | Joback Calculated Property |
| Cp,gas | 1113.52 | J/mol×K | 1445.41 | Joback Calculated Property |
| Cp,gas | 1138.73 | J/mol×K | 1494.48 | Joback Calculated Property |
| Cp,gas | 1166.74 | J/mol×K | 1543.56 | Joback Calculated Property |
| Cp,gas | 1197.92 | J/mol×K | 1592.63 | Joback Calculated Property |
Similar Compounds
Sources
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