- InChI
- InChI=1S/C12H15ClN2OS/c13-6-7-14-12(16)15-10-5-8-17-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2,(H2,14,15,16)
- InChI Key
- FPMGZVWNTSTEOW-UHFFFAOYSA-N
- Formula
- C12H15ClN2OS
- SMILES
- O=C(NCCCl)NC1CCSc2ccccc21
- Molecular Weight1
- 270.78
- CAS
- 27047-62-7
- 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 | 0.6284 | Relay (... Calculated Property | |
| ΔfG° | 279.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -170.96 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 36.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.36 | kJ/mol | Relay (... Calculated Property |
| IE | 8.23 | eV | Relay (... Calculated Property |
| log10WS | -3.57 | Relay (... Calculated Property | |
| logPoct/wat | 2.762 | Crippen Calculated Property | |
| McVol | 195.440 | ml/mol | McGowan Calculated Property |
| Pc | 2912.39 | kPa | Joback Calculated Property |
| Tboil | 638.88 | K | Relay (... Calculated Property |
| Tc | 943.44 | K | Relay (... Calculated Property |
| Tfus | 389.27 | K | Relay (... Calculated Property |
| Vc | 0.651 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [528.09; 595.11] | J/mol×K | [756.10; 996.98] | 
|
| Cp,gas | 528.09 | J/mol×K | 756.10 | Joback Calculated Property |
| Cp,gas | 541.64 | J/mol×K | 796.25 | Joback Calculated Property |
| Cp,gas | 554.11 | J/mol×K | 836.39 | Joback Calculated Property |
| Cp,gas | 565.61 | J/mol×K | 876.54 | Joback Calculated Property |
| Cp,gas | 576.22 | J/mol×K | 916.69 | Joback Calculated Property |
| Cp,gas | 586.02 | J/mol×K | 956.84 | Joback Calculated Property |
| Cp,gas | 595.11 | J/mol×K | 996.98 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzothiopyran, 4h-1-, 4-(3-(2-chloroethyl )ureido)-2,3-dl-hydro-.
Sources
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