![Ethanol, 2-[(6-amino-5-nitro-4-pyrimidinyl)thio]-](/cid/24-328-1/Ethanol-2-6-amino-5-nitro-4-pyrimidinyl-thio.png "Ethanol, 2-[(6-amino-5-nitro-4-pyrimidinyl)thio]-")
- InChI
- InChI=1S/C6H8N4O3S/c7-5-4(10(12)13)6(9-3-8-5)14-2-1-11/h3,11H,1-2H2,(H2,7,8,9)
- InChI Key
- CQPPLBXDFXKPHT-UHFFFAOYSA-N
- Formula
- C6H8N4O3S
- SMILES
- Nc1ncnc(SCCO)c1[N+](=O)[O-]
- Molecular Weight1
- 216.22
- CAS
- 116434-78-7
- 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 | 0.8447 | Relay (1.0) Calculated Property | |
| ΔfG° | 215.41 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -43.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 95.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.051 | Crippen Calculated Property | |
| McVol | 141.220 | ml/mol | McGowan Calculated Property |
| Pc | 4098.28 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 622.24 | K | Relay (1.0) Calculated Property |
| Tc | 971.52 | K | Relay (1.0) Calculated Property |
| Tfus | 412.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.464 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ethanol, 2-[(6-amino-5-nitro-4-pyrimidinyl)thio]-.
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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