- InChI
- InChI=1S/C10H18ClN5/c1-6(2)12-8-13-7(11)14-9(15-8)16-10(3,4)5/h6H,1-5H3,(H2,12,13,14,15,16)
- InChI Key
- WHYHGXUTDPTVTE-UHFFFAOYSA-N
- Formula
- C10H18ClN5
- SMILES
-
CC(C)N=c1nc(Cl)nc(NC(C)(C)C)[n
H]1 - Molecular Weight1
- 243.74
- 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).
- 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 | 0.6021 | Relay (1.0) Calculated Property | |
| ΔfG° | 369.20 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -78.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 102.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.496 | Crippen Calculated Property | |
| McVol | 190.140 | ml/mol | McGowan Calculated Property |
| Pc | 2368.23 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1781.00 | NIST | |
| Tboil | 549.65 | K | Relay (1.0) Calculated Property |
| Tc | 832.23 | K | Relay (1.0) Calculated Property |
| Tfus | 454.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.691 | 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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