Chemical Properties of 3-butyl dihydrophthalide

InChI

InChI=1S/C12H14O2/c1-2-3-6-10-9-7-4-5-8-11(9)14-12(10)13/h4-5,7-8,10H,2-3,6H2,1H3

InChI Key

DKHJONPHCWFBAX-UHFFFAOYSA-N

Formula

C12H14O2

SMILES

CCCCC1C(=O)Oc2ccccc21

Molecular Weight¹

190.24

• ω : Acentric Factor.
• 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).
• 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 : 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	0.5337		Relay (1.0) Calculated Property
ΔfG°	4.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-298.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.11	kJ/mol	Joback Calculated Property
ΔvapH°	70.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.61	eV	Relay (1.0) Calculated Property
log10WS	-3.64		Relay (1.0) Calculated Property
logPoct/wat	2.879		Crippen Calculated Property
McVol	152.760	ml/mol	McGowan Calculated Property
Pc	2775.92	kPa	Joback Calculated Property
I	[2629.00; 2643.00]
I	2632.00		NIST
I	2629.00		NIST
I	2632.00		NIST
I	2629.00		NIST
I	2643.00		NIST
Tboil	560.53	K	Relay (1.0) Calculated Property
Tc	790.95	K	Relay (1.0) Calculated Property
Tfus	333.05	K	Relay (1.0) Calculated Property
Vc	0.562	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[393.74; 475.10]	J/mol×K	[607.13; 835.27]
Cp,gas	393.74	J/mol×K	607.13	Joback Calculated Property
Cp,gas	409.66	J/mol×K	645.15	Joback Calculated Property
Cp,gas	424.59	J/mol×K	683.18	Joback Calculated Property
Cp,gas	438.56	J/mol×K	721.20	Joback Calculated Property
Cp,gas	451.61	J/mol×K	759.22	Joback Calculated Property
Cp,gas	463.77	J/mol×K	797.25	Joback Calculated Property
Cp,gas	475.10	J/mol×K	835.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-butyl dihydrophthalide.

Sources

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

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