- InChI
- InChI=1S/C5H5Cl3N4O2S2/c6-5(7,8)15-16(13,14)4-11-2(9)1-3(10)12-4/h1H,(H4,9,10,11,12)
- InChI Key
- ZTCNDLCKKPGTPZ-UHFFFAOYSA-N
- Formula
- C5H5Cl3N4O2S2
- SMILES
-
Nc1cc(N)nc(S(=O)(=O)SC(Cl)(Cl)
Cl)n1 - Molecular Weight1
- 323.61
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6691 | Relay (1.0) Calculated Property | |
| ΔfG° | 32.20 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -255.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.391 | Crippen Calculated Property | |
| McVol | 178.630 | ml/mol | McGowan Calculated Property |
| Pc | 2835.10 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 625.90 | K | Relay (1.0) Calculated Property |
| Tc | 971.09 | K | Relay (1.0) Calculated Property |
| Tfus | 466.43 | K | Relay (1.0) Calculated Property |
| Vc | 0.584 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Pyrimidinesulfonic acid, 4,6-diaminothio-, s-trichloromethyl ester.
Sources
- 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
- McGowan Method
- NIST Webbook
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