Chemical Properties of (Z)-3-Pentylidene-4,5-dihydroisobenzofuran-1(3H)-one (CAS 116964-00-2)

InChI

InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9-

InChI Key

HMAYXYFQOZZPEZ-XFXZXTDPSA-N

Formula

C13H16O2

SMILES

CCCCC=C1OC(=O)C2=C1CCC=C2

Molecular Weight¹

204.26

CAS

116964-00-2

• 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°	36.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-244.90	kJ/mol	Joback Calculated Property
ΔfusH°	26.73	kJ/mol	Joback Calculated Property
ΔvapH°	56.94	kJ/mol	Joback Calculated Property
log10WS	-3.97		Crippen Calculated Property
logPoct/wat	3.264		Crippen Calculated Property
McVol	166.850	ml/mol	McGowan Calculated Property
Pc	2581.96	kPa	Joback Calculated Property
Inp	[1851.30; 1851.30]
Inp	1851.30		NIST
Inp	1851.30		NIST
Tboil	642.16	K	Joback Calculated Property
Tc	870.52	K	Joback Calculated Property
Tfus	401.78	K	Joback Calculated Property
Vc	0.638	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[441.34; 523.69]	J/mol×K	[642.16; 870.52]
Cp,gas	441.34	J/mol×K	642.16	Joback Calculated Property
Cp,gas	457.42	J/mol×K	680.22	Joback Calculated Property
Cp,gas	472.49	J/mol×K	718.28	Joback Calculated Property
Cp,gas	486.61	J/mol×K	756.34	Joback Calculated Property
Cp,gas	499.81	J/mol×K	794.40	Joback Calculated Property
Cp,gas	512.16	J/mol×K	832.46	Joback Calculated Property
Cp,gas	523.69	J/mol×K	870.52	Joback Calculated Property

Similar Compounds

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

Sources

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

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