Chemical Properties of killarniensolide (CAS 230291-26-6)

InChI

InChI=1S/C18H18O6/c1-21-13-6-4-5-11-14(24-18(20)17(11)13)7-10-8-15(22-2)16(23-3)9-12(10)19/h4-6,8-9,14,19H,7H2,1-3H3

InChI Key

GERFPYQYRDPXMX-UHFFFAOYSA-N

Formula

C18H18O6

SMILES

COc1cc(O)c(CC2OC(=O)c3c(OC)cccc32)cc1OC

Molecular Weight¹

330.33

CAS

230291-26-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfG°	-330.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-758.54	kJ/mol	Joback Calculated Property
ΔfusH°	43.87	kJ/mol	Joback Calculated Property
ΔvapH°	91.78	kJ/mol	Joback Calculated Property
log10WS	-3.97		Crippen Calculated Property
logPoct/wat	2.872		Crippen Calculated Property
McVol	237.020	ml/mol	McGowan Calculated Property
Pc	2289.32	kPa	Joback Calculated Property
Inp	[2775.00; 2775.00]
Inp	2775.00		NIST
Inp	2775.00		NIST
Tboil	933.91	K	Joback Calculated Property
Tc	1178.20	K	Joback Calculated Property
Tfus	686.68	K	Joback Calculated Property
Vc	0.833	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[754.14; 817.47]	J/mol×K	[933.91; 1178.20]
Cp,gas	754.14	J/mol×K	933.91	Joback Calculated Property
Cp,gas	767.38	J/mol×K	974.63	Joback Calculated Property
Cp,gas	779.50	J/mol×K	1015.34	Joback Calculated Property
Cp,gas	790.52	J/mol×K	1056.06	Joback Calculated Property
Cp,gas	800.50	J/mol×K	1096.77	Joback Calculated Property
Cp,gas	809.47	J/mol×K	1137.49	Joback Calculated Property
Cp,gas	817.47	J/mol×K	1178.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to killarniensolide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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