- InChI
- InChI=1S/C15H22N4O3/c1-4-8-18-13-12(17(3)10-16-13)14(21)19(15(18)22)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
- InChI Key
- OBBUXRYSLGAAGJ-UHFFFAOYSA-N
- Formula
- C15H22N4O3
- SMILES
-
CCCn1c(=O)n(CCCCC(C)=O)c(=O)c2
c1ncn2C - Molecular Weight1
- 306.36
- 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 | 0.9353 | Relay (1.0) Calculated Property | |
| ΔfG° | 130.86 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -411.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.066 | Crippen Calculated Property | |
| McVol | 236.520 | ml/mol | McGowan Calculated Property |
| Pc | 1753.12 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2475.00; 2475.00] |
|
|
| Inp | 2475.00 | NIST | |
| Inp | 2475.00 | NIST | |
| Tboil | 678.93 | K | Relay (1.0) Calculated Property |
| Tc | 948.54 | K | Relay (1.0) Calculated Property |
| Tfus | 449.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.908 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Xanthine, 7-(5'-oxohexyl)-3-methyl-1-propyl.
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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