Chemical Properties of Epoxyaurapten (CAS 36414-00-3)

InChI

InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3/b13-10+

InChI Key

KJDXYWIMMJVFLH-JLHYYAGUSA-N

Formula

C19H22O4

SMILES

CC(=CCOc1ccc2ccc(=O)oc2c1)CCC1OC1(C)C

Molecular Weight¹

314.38

CAS

36414-00-3

• 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	0.7333		Relay (1.0) Calculated Property
ΔfG°	-147.70	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-493.57	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	120.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-4.22		Relay (1.0) Calculated Property
logPoct/wat	4.076		Crippen Calculated Property
McVol	243.670	ml/mol	McGowan Calculated Property
Pc	1528.49	kPa	Relay (1.0-beta) Calculated Property
Inp	[2772.00; 2776.40]
Inp	2776.40		NIST
Inp	2776.40		NIST
Inp	2772.00		NIST
Tboil	693.90	K	Relay (1.0) Calculated Property
Tc	905.27	K	Relay (1.0) Calculated Property
Tfus	336.65	K	Relay (1.0) Calculated Property
Vc	0.907	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Epoxyaurapten.

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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