Chemical Properties of 3-(1,1-Dimethylallyl)-6-hydroxycoumarin (CAS 1020066-01-6)

InChI

InChI=1S/C14H14O3/c1-4-14(2,3)11-8-9-7-10(15)5-6-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3

InChI Key

WMKDFUSWUSQPLH-UHFFFAOYSA-N

Formula

C14H14O3

SMILES

C=CC(C)(C)c1cc2cc(O)ccc2oc1=O

Molecular Weight¹

230.26

CAS

1020066-01-6

• 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	0.6485		Relay (1.0) Calculated Property
ΔfG°	-104.38	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-303.21	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
log10WS	-3.70		Relay (1.0) Calculated Property
logPoct/wat	2.962		Crippen Calculated Property
McVol	178.210	ml/mol	McGowan Calculated Property
Pc	2793.70	kPa	Relay (1.0-beta) Calculated Property
Inp	[2179.60; 2179.60]
Inp	2179.60		NIST
Inp	2179.60		NIST
Tboil	639.78	K	Relay (1.0) Calculated Property
Tc	883.45	K	Relay (1.0) Calculated Property
Tfus	425.65	K	Relay (1.0) Calculated Property
Vc	0.629	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-(1,1-Dimethylallyl)-6-hydroxycoumarin.

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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