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

InChI

InChI=1S/C15H19F3N4O4/c1-9(26-13(24)15(16,17)18)6-4-5-7-22-12(23)10-11(19-8-20(10)2)21(3)14(22)25/h8-9H,4-7H2,1-3H3

InChI Key

ZQNQBJNITRBVFR-UHFFFAOYSA-N

Formula

C15H19F3N4O4

SMILES

CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(F)(F)F

Molecular Weight¹

376.33

Other Names

• Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl, TFA

• 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	0.9150		Relay (... Calculated Property
ΔfG°	-604.97	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1214.86	kJ/mol	Relay (... Calculated Property
ΔvapH°	104.07	kJ/mol	Relay (... Calculated Property
IE	8.51	eV	Relay (... Calculated Property
log10WS	-2.72		Relay (... Calculated Property
logPoct/wat	1.098		Crippen Calculated Property
McVol	247.700	ml/mol	McGowan Calculated Property
Pc	1353.20	kPa	Relay (... Calculated Property ⚠️
Inp	[2291.00; 2300.00]
Inp	2291.00		NIST
Inp	2300.00		NIST
Tboil	647.19	K	Relay (... Calculated Property
Tc	889.90	K	Relay (... Calculated Property
Tfus	411.33	K	Relay (... Calculated Property
Vc	0.947	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1-(5'-hydroxyhexyl)-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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