Chemical Properties of Trioxsalen (CAS 3902-71-4)

InChI

InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

InChI Key

FMHHVULEAZTJMA-UHFFFAOYSA-N

Formula

C14H12O3

SMILES

Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1

Molecular Weight¹

228.24

CAS

3902-71-4

Other Names

• 2',4,8-Trimethylpsoralen
• 2,5,9-Trimethyl-7H-furo(3,2-g)(1)benzopyran-7-one
• 2,5,9-trimethylpyrano[5,6-f][1]benzoxol-7-one
• 4,5',8-Trimethylpsoralen
• 4,5',8-Trimethylpsoralene
• 4,5,8-Trimethylpsoralen
• 5-Benzofuranacrylic acid, 6-hydroxy-«beta»,2,7-trimethyl-, «delta»-lactone
• 5-Benzofuranacrylic acid, 6-hydroxy-«beta»,2,7-trimethyl-, «delta»-lactone
• 7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-
• Elder 8011
• NSC-71047
• Trimethylpsoralen
• Trioxalen
• Trioxsalin
• Trioxysalen
• Trisoralen
• Trixsalen

• 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	0.6471		Relay (1.0) Calculated Property
ΔfG°	-139.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-328.05	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	107.57	kJ/mol	Relay (1.0) Calculated Property
IE	7.81	eV	Relay (1.0) Calculated Property
log10WS	-5.28		Aq. Solubility Prediction
logPoct/wat	3.464		Crippen Calculated Property
McVol	167.350	ml/mol	McGowan Calculated Property
Pc	2559.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[2155.00; 2155.00]
Inp	2155.00		NIST
Inp	2155.00		NIST
Inp	2155.00		NIST
Tboil	658.92	K	Relay (1.0) Calculated Property
Tc	902.87	K	Relay (1.0) Calculated Property
Tfus	508.00 ± 1.00	K	NIST
Vc	0.659	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Trioxsalen.

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
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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