Chemical Properties of killarniensolide, acetylated

InChI

InChI=1S/C20H20O7/c1-11(21)26-15-10-18(25-4)17(24-3)9-12(15)8-16-13-6-5-7-14(23-2)19(13)20(22)27-16/h5-7,9-10,16H,8H2,1-4H3

InChI Key

ABGLNBXETPHZGG-UHFFFAOYSA-N

Formula

C20H20O7

SMILES

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

Molecular Weight¹

372.37

• ω : Acentric Factor.
• 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).
• 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	0.9576		Relay (1.0) Calculated Property
ΔfG°	-402.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-959.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.67	kJ/mol	Joback Calculated Property
ΔvapH°	120.47	kJ/mol	Relay (1.0) Calculated Property
IE	7.75	eV	Relay (1.0) Calculated Property
log10WS	-3.87		Relay (1.0) Calculated Property
logPoct/wat	3.092		Crippen Calculated Property
McVol	266.770	ml/mol	McGowan Calculated Property
Pc	1736.11	kPa	Joback Calculated Property
Inp	[2806.00; 2806.00]
Inp	2806.00		NIST
Inp	2806.00		NIST
Tboil	703.23	K	Relay (1.0) Calculated Property
Tc	981.42	K	Relay (1.0) Calculated Property
Tfus	405.24	K	Relay (1.0) Calculated Property
Vc	1.001	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[854.70; 891.18]	J/mol×K	[980.32; 1218.40]
Cp,gas	854.70	J/mol×K	980.32	Joback Calculated Property
Cp,gas	865.53	J/mol×K	1020.00	Joback Calculated Property
Cp,gas	874.52	J/mol×K	1059.68	Joback Calculated Property
Cp,gas	881.61	J/mol×K	1099.36	Joback Calculated Property
Cp,gas	886.78	J/mol×K	1139.04	Joback Calculated Property
Cp,gas	889.98	J/mol×K	1178.72	Joback Calculated Property
Cp,gas	891.18	J/mol×K	1218.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to killarniensolide, acetylated.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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