Chemical Properties of Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl, TFA

InChI

InChI=1S/C17H23F3N4O4/c1-4-8-23-13-12(22(3)10-21-13)14(25)24(16(23)27)9-6-5-7-11(2)28-15(26)17(18,19)20/h10-11H,4-9H2,1-3H3

InChI Key

ZRXSFVYUNMDMTC-UHFFFAOYSA-N

Formula

C17H23F3N4O4

SMILES

CCCn1c(=O)n(CCCCC(C)OC(=O)C(F)(F)F)c(=O)c2c1ncn2C

Molecular Weight¹

404.38

• 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	0.9876		Relay (... Calculated Property
ΔfG°	-592.28	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1243.78	kJ/mol	Relay (... Calculated Property
ΔvapH°	106.60	kJ/mol	Relay (... Calculated Property
IE	8.50	eV	Relay (... Calculated Property
log10WS	-3.44		Relay (... Calculated Property
logPoct/wat	1.971		Crippen Calculated Property
McVol	275.880	ml/mol	McGowan Calculated Property
Pc	1107.94	kPa	Relay (... Calculated Property ⚠️
Inp	[2450.00; 2450.00]
Inp	2450.00		NIST
Inp	2450.00		NIST
Tboil	664.29	K	Relay (... Calculated Property
Tc	898.04	K	Relay (... Calculated Property
Tfus	394.65	K	Relay (... Calculated Property
Vc	1.052	m3/kmol	Relay (... Calculated Property

Similar Compounds

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