Chemical Properties of heraclenin (CAS 2880-49-1)

InChI

InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1

InChI Key

CTJZWFCPUDPLME-NSHDSACASA-N

Formula

C16H14O5

SMILES

CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12

Molecular Weight¹

286.28

CAS

2880-49-1

• 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	0.7169		Relay (... Calculated Property
ΔfG°	-292.95	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-474.64	kJ/mol	Relay (... Calculated Property
ΔvapH°	121.55	kJ/mol	Relay (... Calculated Property
IE	8.22	eV	Relay (... Calculated Property
log10WS	-3.48		Relay (... Calculated Property
logPoct/wat	3.095		Crippen Calculated Property
McVol	196.410	ml/mol	McGowan Calculated Property
Pc	1849.19	kPa	Relay (... Calculated Property ⚠️
Inp	[2456.00; 2462.20]
Inp	2462.20		NIST
Inp	2456.00		NIST
Inp	2462.20		NIST
Inp	2456.00		NIST
Tboil	702.05	K	Relay (... Calculated Property
Tc	946.05	K	Relay (... Calculated Property
Tfus	417.43	K	Relay (... Calculated Property
Vc	0.790	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to heraclenin.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.