Chemical Properties of Fragranyl isobutyrate (CAS 51117-23-8)

InChI

InChI=1S/C14H24O2/c1-10(2)12-6-7-14(12,5)8-9-16-13(15)11(3)4/h11-12H,1,6-9H2,2-5H3

InChI Key

FVDDHXILHJBLOF-UHFFFAOYSA-N

Formula

C14H24O2

SMILES

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

Molecular Weight¹

224.34

CAS

51117-23-8

• 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°	-54.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-405.19	kJ/mol	Joback Calculated Property
ΔfusH°	19.50	kJ/mol	Joback Calculated Property
ΔvapH°	53.56	kJ/mol	Joback Calculated Property
log10WS	-3.57		Crippen Calculated Property
logPoct/wat	3.568		Crippen Calculated Property
McVol	200.400	ml/mol	McGowan Calculated Property
Pc	1900.26	kPa	Joback Calculated Property
Inp	[1483.90; 1483.90]
Inp	1483.90		NIST
Inp	1483.90		NIST
Tboil	598.71	K	Joback Calculated Property
Tc	797.86	K	Joback Calculated Property
Tfus	323.06	K	Joback Calculated Property
Vc	0.765	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[533.19; 632.57]	J/mol×K	[598.71; 797.86]
Cp,gas	533.19	J/mol×K	598.71	Joback Calculated Property
Cp,gas	551.82	J/mol×K	631.90	Joback Calculated Property
Cp,gas	569.50	J/mol×K	665.09	Joback Calculated Property
Cp,gas	586.31	J/mol×K	698.28	Joback Calculated Property
Cp,gas	602.36	J/mol×K	731.48	Joback Calculated Property
Cp,gas	617.75	J/mol×K	764.67	Joback Calculated Property
Cp,gas	632.57	J/mol×K	797.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fragranyl isobutyrate.

Sources

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

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