Chemical Properties of Fragranyl acetate (CAS 51117-22-7)

InChI

InChI=1S/C12H20O2/c1-9(2)11-5-6-12(11,4)7-8-14-10(3)13/h11H,1,5-8H2,2-4H3

InChI Key

HOTBFDJPUVYSFO-UHFFFAOYSA-N

Formula

C12H20O2

SMILES

C=C(C)C1CCC1(C)CCOC(C)=O

Molecular Weight¹

196.29

CAS

51117-22-7

• 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	[236.73; 613.25]	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			-8.47080e+01
Coefficient B			1.47566e+00
Coefficient C			-1.21060e-03
Coefficient D			4.32900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	236.73	J/mol×K	273.00	Calculated Property
Cp,gas	305.00	J/mol×K	353.78	Calculated Property
Cp,gas	363.46	J/mol×K	434.56	Calculated Property
Cp,gas	413.50	J/mol×K	515.33	Calculated Property
Cp,gas	456.46	J/mol×K	596.11	Calculated Property
Cp,gas	493.74	J/mol×K	676.89	Calculated Property
Cp,gas	526.68	J/mol×K	757.67	Calculated Property
Cp,gas	556.67	J/mol×K	838.44	Calculated Property
Cp,gas	585.07	J/mol×K	919.22	Calculated Property
Cp,gas	613.25	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fragranyl acetate.

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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