Chemical Properties of Italicen-12-yl isovalerate

InChI

InChI=1S/C20H32O2/c1-13(2)10-18(21)22-12-19(5)16-7-6-15(4)20(16)9-8-14(3)11-17(19)20/h11,13,15-17H,6-10,12H2,1-5H3/t15-,16+,17+,19+,20+/m1/s1

InChI Key

OTPQQSWJQFWGJD-ORZNMBHWSA-N

Formula

C20H32O2

SMILES

CC1=CC2C(C)(COC(=O)CC(C)C)C3CCC(C)C23CC1

Molecular Weight¹

304.47

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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

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	[358.42; 996.20]	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			-2.18558e+02
Coefficient B			2.70380e+00
Coefficient C			-2.41524e-03
Coefficient D			9.26200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.42	J/mol×K	273.00	Calculated Property
Cp,gas	476.71	J/mol×K	353.78	Calculated Property
Cp,gas	576.31	J/mol×K	434.56	Calculated Property
Cp,gas	660.15	J/mol×K	515.33	Calculated Property
Cp,gas	731.15	J/mol×K	596.11	Calculated Property
Cp,gas	792.25	J/mol×K	676.89	Calculated Property
Cp,gas	846.38	J/mol×K	757.67	Calculated Property
Cp,gas	896.46	J/mol×K	838.44	Calculated Property
Cp,gas	945.42	J/mol×K	919.22	Calculated Property
Cp,gas	996.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Italicen-12-yl isovalerate.

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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