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

• 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°	48.33	kJ/mol	Joback Calculated Property
logPoct/wat	3.092		Crippen Calculated Property
McVol	266.770	ml/mol	McGowan Calculated Property
Inp	[2806.00; 2806.00]
Inp	2806.00		NIST
Inp	2806.00		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	[393.23; 846.79]	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			7.57110e+01
Coefficient B			1.31948e+00
Coefficient C			-5.82200e-04
Coefficient D			3.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	393.23	J/mol×K	273.00	Calculated Property
Cp,gas	471.14	J/mol×K	353.78	Calculated Property
Cp,gas	541.93	J/mol×K	434.56	Calculated Property
Cp,gas	605.69	J/mol×K	515.33	Calculated Property
Cp,gas	662.54	J/mol×K	596.11	Calculated Property
Cp,gas	712.58	J/mol×K	676.89	Calculated Property
Cp,gas	755.92	J/mol×K	757.67	Calculated Property
Cp,gas	792.66	J/mol×K	838.44	Calculated Property
Cp,gas	822.92	J/mol×K	919.22	Calculated Property
Cp,gas	846.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004596; 0.0001928]	Pa×s	[606.93; 797.41]	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			-1.13221e+01
Coefficient B			2.20731e+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.			606.93
Temperature range, max.			797.41
η	0.0004596	Pa×s	606.93	Calculated Property
η	0.0004065	Pa×s	628.09	Calculated Property
η	0.0003625	Pa×s	649.26	Calculated Property
η	0.0003256	Pa×s	670.42	Calculated Property
η	0.0002944	Pa×s	691.59	Calculated Property
η	0.0002678	Pa×s	712.75	Calculated Property
η	0.0002449	Pa×s	733.92	Calculated Property
η	0.0002251	Pa×s	755.08	Calculated Property
η	0.0002079	Pa×s	776.25	Calculated Property
η	0.0001928	Pa×s	797.41	Calculated Property

Similar Compounds

Find more compounds similar to killarniensolide, acetylated.

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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