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).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	44.95	kJ/mol	Joback Calculated Property
logPoct/wat	2.872		Crippen Calculated Property
McVol	237.020	ml/mol	McGowan Calculated Property
Inp	[2775.00; 2775.00]
Inp	2775.00		NIST
Inp	2775.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[348.80; 760.96]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.89010e+01
Coefficient B			1.39836e+00
Coefficient C			-8.91400e-04
Coefficient D			2.25100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	348.80	J/mol×K	273.00	Calculated Property
Cp,gas	422.01	J/mol×K	353.78	Calculated Property
Cp,gas	486.71	J/mol×K	434.56	Calculated Property
Cp,gas	543.60	J/mol×K	515.33	Calculated Property
Cp,gas	593.40	J/mol×K	596.11	Calculated Property
Cp,gas	636.83	J/mol×K	676.89	Calculated Property
Cp,gas	674.58	J/mol×K	757.67	Calculated Property
Cp,gas	707.38	J/mol×K	838.44	Calculated Property
Cp,gas	735.94	J/mol×K	919.22	Calculated Property
Cp,gas	760.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000725; 0.0000223]	Pa×s	[641.26; 782.16]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.60709e+01
Coefficient B			4.19331e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			641.26
Temperature range, max.			782.16
η	0.0000725	Pa×s	641.26	Calculated Property
η	0.0000621	Pa×s	656.92	Calculated Property
η	0.0000535	Pa×s	672.57	Calculated Property
η	0.0000464	Pa×s	688.23	Calculated Property
η	0.0000405	Pa×s	703.88	Calculated Property
η	0.0000356	Pa×s	719.54	Calculated Property
η	0.0000314	Pa×s	735.19	Calculated Property
η	0.0000279	Pa×s	750.85	Calculated Property
η	0.0000249	Pa×s	766.50	Calculated Property
η	0.0000223	Pa×s	782.16	Calculated Property

Similar Compounds

Find more compounds similar to killarniensolide.

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
• Joback Method
• McGowan Method
• NIST Webbook

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