Chemical Properties of Theophylline

InChI

InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2

InChI Key

INQSMEFCAIHTJG-UHFFFAOYSA-N

Formula

C7H10N4O3

SMILES

Cn1c(=O)c2[nH]cnc2n(C)c1=O

Molecular Weight¹

180.17

Other Names

• 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate
• 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
• theophylline monohydrate

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	[-1.39; -1.32]
log10WS	-1.32		Aq. Solubility Prediction
log10WS	-1.39		Estimated Solubility
Tfus	544.98	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Theophylline.

Mixtures

• Methyl Alcohol + Water + Theophylline
• 2-Propanol + Water + Theophylline

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.
• Solid Liquid Equilibrium of Theophylline in Solvent Mixtures
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.