Chemical Properties of Fragranyl isovaalerate (CAS 51193-03-4)

InChI

InChI=1S/C15H26O2/c1-11(2)10-14(16)17-9-8-15(5)7-6-13(15)12(3)4/h11,13H,3,6-10H2,1-2,4-5H3

InChI Key

YERQGDXMKGZPCZ-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

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

Molecular Weight¹

238.37

CAS

51193-03-4

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.67	kJ/mol	Joback Calculated Property
logPoct/wat	3.958		Crippen Calculated Property
McVol	214.490	ml/mol	McGowan Calculated Property
Inp	[1579.50; 1579.50]
Inp	1579.50		NIST
Inp	1579.50		NIST
Tboil	521.64	K	Relay (1.0) Calculated Property
Tc	740.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[578.52; 681.61]	J/mol×K	[603.72; 798.01]
Cp,gas	578.52	J/mol×K	603.72	Joback Calculated Property
Cp,gas	597.92	J/mol×K	636.10	Joback Calculated Property
Cp,gas	616.30	J/mol×K	668.48	Joback Calculated Property
Cp,gas	633.77	J/mol×K	700.86	Joback Calculated Property
Cp,gas	650.41	J/mol×K	733.24	Joback Calculated Property
Cp,gas	666.33	J/mol×K	765.62	Joback Calculated Property
Cp,gas	681.61	J/mol×K	798.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fragranyl isovaalerate.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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