![Phosphorothioic acid, O-[5-chloro-1-(1-methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester](/cid/70-904-0/Phosphorothioic-acid-O-5-chloro-1-1-methylethyl-1H-1-2-4-triazol-3-yl-O-O-diethyl-ester.png "Phosphorothioic acid, O-[5-chloro-1-(1-methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester")
- InChI
- InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
- InChI Key
- XRHGWAGWAHHFLF-UHFFFAOYSA-N
- Formula
- C9H17ClN3O3PS
- SMILES
-
CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)
n1 - Molecular Weight1
- 313.74
- CAS
- 42509-80-8
- Other Names
-
- Isazophos
- ISAZOFOS
- O-(5-chloro-1-isopropyl-1,2,4-triazol-3-yl) O,O-diethyl phosphorothioate
- 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 | 0.6127 | Relay (1.0) Calculated Property | |
| ΔfG° | -25.97 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -490.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 84.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.189 | Crippen Calculated Property | |
| McVol | 214.810 | ml/mol | McGowan Calculated Property |
| Pc | 1899.00 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 586.73 | K | Relay (1.0) Calculated Property |
| Tc | 803.91 | K | Relay (1.0) Calculated Property |
| Tfus | 319.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.820 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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