Chemical Properties of 7-O-Prenylumbelliferone (CAS 10387-50-5)

InChI

InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3

InChI Key

SMHJTSOVVRGDEO-UHFFFAOYSA-N

Formula

C14H14O3

SMILES

CC(C)=CCOc1ccc2ccc(=O)oc2c1

Molecular Weight¹

230.26

CAS

10387-50-5

• 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	0.6094		Relay (... Calculated Property
ΔfG°	-100.29	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-304.75	kJ/mol	Relay (... Calculated Property
ΔvapH°	103.99	kJ/mol	Relay (... Calculated Property
IE	8.27	eV	Relay (... Calculated Property
log10WS	-4.23		Relay (... Calculated Property
logPoct/wat	3.138		Crippen Calculated Property
McVol	178.210	ml/mol	McGowan Calculated Property
Pc	2190.05	kPa	Relay (... Calculated Property ⚠️
Inp	[2130.00; 2142.40]
Inp	2142.40		NIST
Inp	2130.00		NIST
Inp	2130.00		NIST
Inp	2142.40		NIST
Tboil	651.93	K	Relay (... Calculated Property
Tc	834.02	K	Relay (... Calculated Property
Tfus	345.29	K	Relay (... Calculated Property
Vc	0.651	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 7-O-Prenylumbelliferone.

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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