- InChI
- InChI=1S/C12H11ClN4O/c13-11-10(12(14)16-7-15-11)17(8-18)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,15,16)
- InChI Key
- CXZJQOQASZQWBV-UHFFFAOYSA-N
- Formula
- C12H11ClN4O
- SMILES
-
N=c1[nH]cnc(Cl)c1N(C=O)Cc1cccc
c1 - Molecular Weight1
- 262.69
- CAS
- 91398-41-3
- 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 | 0.6740 | Relay (1.0) Calculated Property | |
| ΔfG° | 327.84 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 130.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 113.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.224 | Crippen Calculated Property | |
| McVol | 186.150 | ml/mol | McGowan Calculated Property |
| Pc | 4478.00 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 644.45 | K | Relay (1.0) Calculated Property |
| Tc | 1016.87 | K | Relay (1.0) Calculated Property |
| Tfus | 443.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.643 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Formamide, n-(4-amino-6-chloropyrimidin-5-yl)-n-benzyl-.
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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