Chemical Properties of Decursinol angelate (CAS 130848-06-5)

InChI

InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m1/s1

InChI Key

AGABNGOXUSXQDD-YLBKJFSISA-N

Formula

C19H20O5

SMILES

CC=C(C)C(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C

Molecular Weight¹

328.36

CAS

130848-06-5

• 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	0.7201		Relay (1.0) Calculated Property
ΔfG°	-316.60	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-676.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	126.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-4.33		Relay (1.0) Calculated Property
logPoct/wat	3.385		Crippen Calculated Property
McVol	245.240	ml/mol	McGowan Calculated Property
Pc	1513.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[2757.00; 2757.00]
Inp	2757.00		NIST
Inp	2757.00		NIST
Inp	2757.00		NIST
Inp	2757.00		NIST
Tboil	698.88	K	Relay (1.0) Calculated Property
Tc	929.55	K	Relay (1.0) Calculated Property
Tfus	413.92	K	Relay (1.0) Calculated Property
Vc	0.907	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Decursinol angelate.

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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