Chemical Properties of 3-Butylisobenzofuran-1(3H)-one (CAS 6066-49-5)

InChI

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

InChI Key

HJXMNVQARNZTEE-UHFFFAOYSA-N

Formula

C12H14O2

SMILES

CCCCC1OC(=O)c2ccccc21

Molecular Weight¹

190.24

CAS

6066-49-5

Other Names

• butylphthalide
• 1(3H)-Isobenzofuranone, 3-butyl-
• 3-Butylphthalide
• Phthalide, 3-butyl-
• 3-n-Butylphthalide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.19	kJ/mol	Joback Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	3.088		Crippen Calculated Property
McVol	152.760	ml/mol	McGowan Calculated Property
Inp	[1629.00; 1658.00]
Inp	1658.00		NIST
Inp	1658.00		NIST
Inp	1629.00		NIST
Inp	1656.00		NIST
Inp	1656.00		NIST
Ip	[2557.00; 2588.00]
Ip	2557.00		NIST
Ip	2585.00		NIST
Ip	2588.00		NIST
Ip	2557.00		NIST
Ip	2585.00		NIST
Tfus	287.36	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[208.02; 501.14]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.22170e+01
Coefficient B			1.12072e+00
Coefficient C			-8.11560e-04
Coefficient D			2.34200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	208.02	J/mol×K	273.00	Calculated Property
Cp,gas	263.07	J/mol×K	353.78	Calculated Property
Cp,gas	310.76	J/mol×K	434.56	Calculated Property
Cp,gas	351.85	J/mol×K	515.33	Calculated Property
Cp,gas	387.08	J/mol×K	596.11	Calculated Property
Cp,gas	417.18	J/mol×K	676.89	Calculated Property
Cp,gas	442.90	J/mol×K	757.67	Calculated Property
Cp,gas	464.97	J/mol×K	838.44	Calculated Property
Cp,gas	484.14	J/mol×K	919.22	Calculated Property
Cp,gas	501.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017585; 0.0006428]	Pa×s	[331.25; 537.14]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.96870e+00
Coefficient B			8.69660e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			331.25
Temperature range, max.			537.14
η	0.0017585	Pa×s	331.25	Calculated Property
η	0.0014841	Pa×s	354.13	Calculated Property
η	0.0012787	Pa×s	377.00	Calculated Property
η	0.0011206	Pa×s	399.88	Calculated Property
η	0.0009962	Pa×s	422.76	Calculated Property
η	0.0008963	Pa×s	445.63	Calculated Property
η	0.0008149	Pa×s	468.51	Calculated Property
η	0.0007474	Pa×s	491.39	Calculated Property
η	0.0006908	Pa×s	514.27	Calculated Property
η	0.0006428	Pa×s	537.14	Calculated Property

Similar Compounds

Find more compounds similar to 3-Butylisobenzofuran-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

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