Chemical Properties of Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl

InChI

InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

InChI Key

NSMXQKNUPPXBRG-UHFFFAOYSA-N

Formula

C13H20N4O3

SMILES

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

Molecular Weight¹

280.32

• 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	0.9785		Relay (1.0) Calculated Property
ΔfG°	101.43	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-446.01	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	120.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-0.86		Relay (1.0) Calculated Property
logPoct/wat	-0.015		Crippen Calculated Property
McVol	212.640	ml/mol	McGowan Calculated Property
Pc	1942.38	kPa	Relay (1.0-beta) Calculated Property
Inp	[2430.00; 2430.00]
Inp	2430.00		NIST
Inp	2430.00		NIST
Tboil	670.81	K	Relay (1.0) Calculated Property
Tc	959.73	K	Relay (1.0) Calculated Property
Tfus	450.82	K	Relay (1.0) Calculated Property
Vc	0.828	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl.

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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