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

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

206.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-345.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.48	kJ/mol	Joback Calculated Property
ΔvapH°	77.87	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.139		Crippen Calculated Property
McVol	171.150	ml/mol	McGowan Calculated Property
Inp	[1792.50; 1792.50]
Inp	1792.50		NIST
Inp	1792.50		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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