Chemical Properties of isotorquatone

InChI

InChI=1S/C16H24O4/c1-8-9(2)13(17)12-15(19-6)10(3)14(18-5)11(4)16(12)20-7/h9H,8H2,1-7H3

InChI Key

NPBLAHCDLPLESG-UHFFFAOYSA-N

Formula

C16H24O4

SMILES

CCC(C)C(=O)c1c(OC)c(C)c(OC)c(C)c1OC

Molecular Weight¹

280.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[347.22; 756.11]	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			1.08111e+02
Coefficient B			9.35840e-01
Coefficient C			-1.94100e-04
Coefficient D			-9.37400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	347.22	J/mol×K	273.00	Calculated Property
Cp,gas	410.75	J/mol×K	353.78	Calculated Property
Cp,gas	470.44	J/mol×K	434.56	Calculated Property
Cp,gas	526.00	J/mol×K	515.33	Calculated Property
Cp,gas	577.15	J/mol×K	596.11	Calculated Property
Cp,gas	623.57	J/mol×K	676.89	Calculated Property
Cp,gas	664.97	J/mol×K	757.67	Calculated Property
Cp,gas	701.06	J/mol×K	838.44	Calculated Property
Cp,gas	731.54	J/mol×K	919.22	Calculated Property
Cp,gas	756.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004199; 0.0000981]	Pa×s	[460.72; 656.85]	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			-1.26469e+01
Coefficient B			2.24440e+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.			460.72
Temperature range, max.			656.85
η	0.0004199	Pa×s	460.72	Calculated Property
η	0.0003370	Pa×s	482.51	Calculated Property
η	0.0002756	Pa×s	504.30	Calculated Property
η	0.0002292	Pa×s	526.10	Calculated Property
η	0.0001935	Pa×s	547.89	Calculated Property
η	0.0001654	Pa×s	569.68	Calculated Property
η	0.0001430	Pa×s	591.47	Calculated Property
η	0.0001250	Pa×s	613.27	Calculated Property
η	0.0001103	Pa×s	635.06	Calculated Property
η	0.0000981	Pa×s	656.85	Calculated Property

Similar Compounds

Find more compounds similar to isotorquatone.

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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