- InChI
- InChI=1S/C11H16N4O2/c1-4-5-6-15-7-12-9-8(15)10(16)14(3)11(17)13(9)2/h7H,4-6H2,1-3H3
- InChI Key
- CPRWWXKLQNLTSZ-UHFFFAOYSA-N
- Formula
- C11H16N4O2
- SMILES
- CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
- Molecular Weight1
- 236.28
- 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 | 0.7516 | Relay (1.0) Calculated Property | |
| ΔfG° | 188.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -250.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.80 | Rytting (2005) | |
| logPoct/wat | 0.234 | Crippen Calculated Property | |
| McVol | 178.590 | ml/mol | McGowan Calculated Property |
| Pc | 2370.25 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 628.85 | K | Relay (1.0) Calculated Property |
| Tc | 897.91 | K | Relay (1.0) Calculated Property |
| Tfus | 434.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.706 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 7-Butyltheophylline.
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
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
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