Chemical Properties of Hexahydro-3-butylphthalide (CAS 3553-34-2)

InChI

InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3

InChI Key

TZRMFZSOOVBPPN-UHFFFAOYSA-N

Formula

C12H20O2

SMILES

CCCCC1OC(=O)C2CCCCC12

Molecular Weight¹

196.29

CAS

3553-34-2

• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[459.11; 566.71]	J/mol×K	[590.35; 810.19]
Cp,gas	459.11	J/mol×K	590.35	Joback Calculated Property
Cp,gas	479.95	J/mol×K	626.99	Joback Calculated Property
Cp,gas	499.59	J/mol×K	663.63	Joback Calculated Property
Cp,gas	518.06	J/mol×K	700.27	Joback Calculated Property
Cp,gas	535.39	J/mol×K	736.91	Joback Calculated Property
Cp,gas	551.59	J/mol×K	773.55	Joback Calculated Property
Cp,gas	566.71	J/mol×K	810.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexahydro-3-butylphthalide.

Sources

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

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