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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-46.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-425.83	kJ/mol	Joback Calculated Property
ΔfusH°	22.09	kJ/mol	Joback Calculated Property
ΔvapH°	55.79	kJ/mol	Joback Calculated Property
log10WS	-3.99		Crippen Calculated Property
logPoct/wat	3.958		Crippen Calculated Property
McVol	214.490	ml/mol	McGowan Calculated Property
Pc	1750.67	kPa	Joback Calculated Property
Inp	[1579.50; 1579.50]
Inp	1579.50		NIST
Inp	1579.50		NIST
Tboil	621.59	K	Joback Calculated Property
Tc	818.12	K	Joback Calculated Property
Tfus	334.33	K	Joback Calculated Property
Vc	0.822	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[586.12; 688.30]	J/mol×K	[621.59; 818.12]
Cp,gas	586.12	J/mol×K	621.59	Joback Calculated Property
Cp,gas	605.17	J/mol×K	654.34	Joback Calculated Property
Cp,gas	623.28	J/mol×K	687.10	Joback Calculated Property
Cp,gas	640.55	J/mol×K	719.85	Joback Calculated Property
Cp,gas	657.08	J/mol×K	752.61	Joback Calculated Property
Cp,gas	672.96	J/mol×K	785.36	Joback Calculated Property
Cp,gas	688.30	J/mol×K	818.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fragranyl isovaalerate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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