Chemical Properties of 3-Pentyl-4,5-dihydroisobenzofuran-1(3H)-one (CAS 128575-99-5)

InChI

InChI=1S/C13H18O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8,12H,2-5,7,9H2,1H3

InChI Key

LSRBNNXNGNVZQN-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CCCCCC1OC(=O)C2=C1CCC=C2

Molecular Weight¹

206.28

CAS

128575-99-5

• 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°	-16.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-341.27	kJ/mol	Joback Calculated Property
ΔfusH°	27.48	kJ/mol	Joback Calculated Property
ΔvapH°	55.85	kJ/mol	Joback Calculated Property
log10WS	-3.74		Crippen Calculated Property
logPoct/wat	3.139		Crippen Calculated Property
McVol	171.150	ml/mol	McGowan Calculated Property
Pc	2426.65	kPa	Joback Calculated Property
Inp	[1792.50; 1792.50]
Inp	1792.50		NIST
Inp	1792.50		NIST
Tboil	630.85	K	Joback Calculated Property
Tc	852.67	K	Joback Calculated Property
Tfus	387.18	K	Joback Calculated Property
Vc	0.654	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[465.58; 556.04]	J/mol×K	[630.85; 852.67]
Cp,gas	465.58	J/mol×K	630.85	Joback Calculated Property
Cp,gas	483.19	J/mol×K	667.82	Joback Calculated Property
Cp,gas	499.73	J/mol×K	704.79	Joback Calculated Property
Cp,gas	515.25	J/mol×K	741.76	Joback Calculated Property
Cp,gas	529.79	J/mol×K	778.73	Joback Calculated Property
Cp,gas	543.37	J/mol×K	815.70	Joback Calculated Property
Cp,gas	556.04	J/mol×K	852.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Pentyl-4,5-dihydroisobenzofuran-1(3H)-one.

Sources

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

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