Chemical Properties of Chalepensin (CAS 13164-03-9)

InChI

InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

InChI Key

FYCCCUNGXGKNJV-UHFFFAOYSA-N

Formula

C16H14O3

SMILES

C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O

Molecular Weight¹

254.28

CAS

13164-03-9

• 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	0.5780		Relay (1.0) Calculated Property
ΔfG°	0.11	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-193.27	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	102.83	kJ/mol	Relay (1.0) Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
log10WS	-5.13		Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	191.230	ml/mol	McGowan Calculated Property
Pc	2072.33	kPa	Relay (1.0-beta) Calculated Property
Inp	[2205.60; 2205.60]
Inp	2205.60		NIST
Inp	2205.60		NIST
Tboil	676.95	K	Relay (1.0) Calculated Property
Tc	920.89	K	Relay (1.0) Calculated Property
Tfus	424.49	K	Relay (1.0) Calculated Property
Vc	0.724	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Chalepensin.

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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