Chemical Properties of 2-Isopropylpsoralen

InChI

InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-8H,1-2H3

InChI Key

KVHBNBMOEQQULB-UHFFFAOYSA-N

Formula

C14H12O3

SMILES

CC(C)c1cc2cc3ccc(=O)oc3cc2o1

Molecular Weight¹

228.24

• 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	0.6289		Relay (1.0) Calculated Property
ΔfG°	-120.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-319.22	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.01	kJ/mol	Relay (1.0) Calculated Property
IE	8.13	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	3.663		Crippen Calculated Property
McVol	167.350	ml/mol	McGowan Calculated Property
Pc	2347.03	kPa	Relay (1.0-beta) Calculated Property
Inp	[2124.00; 2124.00]
Inp	2124.00		NIST
Inp	2124.00		NIST
Tboil	660.93	K	Relay (1.0) Calculated Property
Tc	886.88	K	Relay (1.0) Calculated Property
Tfus	436.81	K	Relay (1.0) Calculated Property
Vc	0.655	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Isopropylpsoralen.

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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