Chemical Properties of Warfarin, heptafluorobutyrate

InChI

InChI=1S/C23H15F7O5/c1-12(31)11-15(13-7-3-2-4-8-13)17-18(14-9-5-6-10-16(14)34-19(17)32)35-20(33)21(24,25)22(26,27)23(28,29)30/h2-10,15H,11H2,1H3

InChI Key

HHBJHKLUCLWFHB-UHFFFAOYSA-N

Formula

C23H15F7O5

SMILES

CC(=O)CC(c1ccccc1)c1c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2oc1=O

Molecular Weight¹

504.35

• 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	0.8476		Relay (1.0) Calculated Property
ΔfG°	-1625.95	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-2030.66	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-6.47		Relay (1.0) Calculated Property
logPoct/wat	5.642		Crippen Calculated Property
McVol	301.090	ml/mol	McGowan Calculated Property
Pc	966.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[2396.00; 2396.00]
Inp	2396.00		NIST
Inp	2396.00		NIST
Tboil	714.25	K	Relay (1.0) Calculated Property
Tc	933.04	K	Relay (1.0) Calculated Property
Tfus	366.84	K	Relay (1.0) Calculated Property
Vc	1.078	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Warfarin, heptafluorobutyrate.

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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