- InChI
- InChI=1S/C9H14N2OS/c1-9(2,3)6-12-7-4-5-10-8(13)11-7/h4-5H,6H2,1-3H3,(H,10,11,13)
- InChI Key
- FNQDJRJQSXMOND-UHFFFAOYSA-N
- Formula
- C9H14N2OS
- SMILES
- CC(C)(C)COc1ccnc(S)n1
- Molecular Weight1
- 198.28
- CAS
- 119612-61-2
- 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 | 0.5120 | Relay (1.0) Calculated Property | |
| ΔfG° | 127.92 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | -147.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 86.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | NIST |
| log10WS | -3.41 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.190 | Crippen Calculated Property | |
| McVol | 156.090 | ml/mol | McGowan Calculated Property |
| Pc | 2693.78 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Tboil | 536.32 | K | Relay (1.0) Calculated Property |
| Tc | 763.50 | K | Relay (1.0) Calculated Property |
| Tfus | 458.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.550 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Neopentyloxypyrimidine-2-thiol.
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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