Chemical Properties of 1-(5',6'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA

InChI

InChI=1S/C17H18F6N4O6/c1-25-8-24-11-10(25)12(28)27(15(31)26(11)2)6-4-3-5-9(33-14(30)17(21,22)23)7-32-13(29)16(18,19)20/h8-9H,3-7H2,1-2H3

InChI Key

YUOVLRUYXTZLQJ-UHFFFAOYSA-N

Formula

C17H18F6N4O6

SMILES

Cn1cnc2c1c(=O)n(CCCCC(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c(=O)n2C

Molecular Weight¹

488.34

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.0508		Relay (1.0) Calculated Property
ΔfG°	-1279.93	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-2118.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	118.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-3.83		Relay (1.0) Calculated Property
logPoct/wat	1.184		Crippen Calculated Property
McVol	288.630	ml/mol	McGowan Calculated Property
Pc	1108.04	kPa	Relay (1.0-beta) Calculated Property
Inp	[2362.00; 2362.00]
Inp	2362.00		NIST
Inp	2362.00		NIST
Tboil	667.64	K	Relay (1.0) Calculated Property
Tc	911.45	K	Relay (1.0) Calculated Property
Tfus	398.69	K	Relay (1.0) Calculated Property
Vc	1.106	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-(5',6'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA.

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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