Chemical Properties of ISOVALERIC ACID, 3-PHENYLPROPYL ESTER

InChI

InChI=1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3

InChI Key

LBNFCOMOXOWXCD-UHFFFAOYSA-N

Formula

C14H20O2

SMILES

CC(C)CC(=O)OCCCc1ccccc1

Molecular Weight¹

220.31

Other Names

• Isovaleric acid, 3-phenylpropyl ester
• 3-Phenylpropyl 3-methylbutanoate
• 3-phenylpropyl isovalerate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : 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	0.6307		Relay (1.0) Calculated Property
ΔfG°	-133.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-413.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.90	kJ/mol	Joback Calculated Property
ΔvapH°	74.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-3.70		Relay (1.0) Calculated Property
logPoct/wat	3.209		Crippen Calculated Property
McVol	191.800	ml/mol	McGowan Calculated Property
Pc	2032.72	kPa	Joback Calculated Property
Inp	[1582.00; 1613.00]
Inp	1613.00		NIST
Inp	1590.00		NIST
Inp	1613.00		NIST
Inp	1582.00		NIST
Inp	1594.00		NIST
Inp	1590.00		NIST
I	[2100.00; 2100.00]
I	2100.00		NIST
I	2100.00		NIST
Tboil	529.44	K	Relay (1.0) Calculated Property
Tc	757.78	K	Relay (1.0) Calculated Property
Tfus	248.08	K	Relay (1.0) Calculated Property
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[488.60; 576.45]	J/mol×K	[604.38; 806.08]
Cp,gas	488.60	J/mol×K	604.38	Joback Calculated Property
Cp,gas	505.64	J/mol×K	638.00	Joback Calculated Property
Cp,gas	521.69	J/mol×K	671.61	Joback Calculated Property
Cp,gas	536.76	J/mol×K	705.23	Joback Calculated Property
Cp,gas	550.90	J/mol×K	738.85	Joback Calculated Property
Cp,gas	564.11	J/mol×K	772.46	Joback Calculated Property
Cp,gas	576.45	J/mol×K	806.08	Joback Calculated Property
η	[0.0001284; 0.0041597]	Pa×s	[301.29; 604.38]
η	0.0041597	Pa×s	301.29	Joback Calculated Property
η	0.0015366	Pa×s	351.81	Joback Calculated Property
η	0.0007289	Pa×s	402.32	Joback Calculated Property
η	0.0004084	Pa×s	452.83	Joback Calculated Property
η	0.0002570	Pa×s	503.35	Joback Calculated Property
η	0.0001760	Pa×s	553.86	Joback Calculated Property
η	0.0001284	Pa×s	604.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to ISOVALERIC ACID, 3-PHENYLPROPYL ESTER.

Sources

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

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