Chemical Properties of Fragranyl propanoate (CAS 926039-04-5)

InChI

InChI=1S/C13H22O2/c1-5-12(14)15-9-8-13(4)7-6-11(13)10(2)3/h11H,2,5-9H2,1,3-4H3

InChI Key

JUBMNPQMJVLLON-UHFFFAOYSA-N

Formula

C13H22O2

SMILES

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

Molecular Weight¹

210.31

CAS

926039-04-5

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5066		Relay (1.0) Calculated Property
ΔfG°	-60.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-433.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.43	kJ/mol	Joback Calculated Property
ΔvapH°	65.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-3.16		Relay (1.0) Calculated Property
logPoct/wat	3.322		Crippen Calculated Property
McVol	186.310	ml/mol	McGowan Calculated Property
Pc	2054.89	kPa	Joback Calculated Property
Inp	[1440.70; 1440.70]
Inp	1440.70		NIST
Inp	1440.70		NIST
Tboil	523.03	K	Relay (1.0) Calculated Property
Tc	715.86	K	Relay (1.0) Calculated Property
Tfus	225.97	K	Relay (1.0) Calculated Property
Vc	0.646	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[481.38; 575.78]	J/mol×K	[576.27; 774.26]
Cp,gas	481.38	J/mol×K	576.27	Joback Calculated Property
Cp,gas	499.13	J/mol×K	609.27	Joback Calculated Property
Cp,gas	515.95	J/mol×K	642.27	Joback Calculated Property
Cp,gas	531.93	J/mol×K	675.27	Joback Calculated Property
Cp,gas	547.17	J/mol×K	708.26	Joback Calculated Property
Cp,gas	561.75	J/mol×K	741.26	Joback Calculated Property
Cp,gas	575.78	J/mol×K	774.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fragranyl propanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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