Chemical Properties of (R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate (CAS 642-08-0)

InChI

InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1

InChI Key

WXULKGXQMWVWMP-OMLDUKLJSA-N

Formula

C21H22O7

SMILES

CC=C(C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O

Molecular Weight¹

386.40

CAS

642-08-0

• 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	1.0186		Relay (1.0) Calculated Property
ΔfG°	-476.50	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-950.45	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	149.17	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	-4.09		Relay (1.0) Calculated Property
logPoct/wat	3.567		Crippen Calculated Property
McVol	280.860	ml/mol	McGowan Calculated Property
Pc	1202.33	kPa	Relay (1.0-beta) Calculated Property
Inp	[3048.80; 3048.80]
Inp	3048.80		NIST
Inp	3048.80		NIST
Tboil	756.78	K	Relay (1.0) Calculated Property
Tc	1006.48	K	Relay (1.0) Calculated Property
Tfus	417.81	K	Relay (1.0) Calculated Property
Vc	1.046	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate.

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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