Chemical Properties of 1(3H)-Isobenzofuranone, 3-butylidene- (CAS 551-08-6)

InChI

InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-

InChI Key

WMBOCUXXNSOQHM-FLIBITNWSA-N

Formula

C12H12O2

SMILES

CCCC=C1OC(=O)c2ccccc21

Molecular Weight¹

188.22

CAS

551-08-6

Other Names

• 3-Butylidenephthalide
• BdPh
• Butylidenephthalide
• Phthalide, 3-butylidene-
• n-Butylidene phthalide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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_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
ΔfH°gas	-248.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.44	kJ/mol	Joback Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	2.998		Crippen Calculated Property
McVol	148.460	ml/mol	McGowan Calculated Property
Pc	2749.78	kPa	Joback Calculated Property
Inp	[1670.00; 1685.00]
Inp	1673.00		NIST
Inp	1670.00		NIST
Inp	1685.00		NIST
Inp	1673.00		NIST
Inp	1677.00		NIST
Inp	1678.00		NIST
Tboil	577.43	K	Relay (1.0) Calculated Property
Tc	803.46	K	Relay (1.0) Calculated Property
Tfus	299.08	K	Relay (1.0) Calculated Property
Vc	0.549	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[198.07; 460.50]	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			-3.70580e+01
Coefficient B			1.06972e+00
Coefficient C			-8.35460e-04
Coefficient D			2.63300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.07	J/mol×K	273.00	Calculated Property
Cp,gas	248.48	J/mol×K	353.78	Calculated Property
Cp,gas	291.63	J/mol×K	434.56	Calculated Property
Cp,gas	328.37	J/mol×K	515.33	Calculated Property
Cp,gas	359.51	J/mol×K	596.11	Calculated Property
Cp,gas	385.89	J/mol×K	676.89	Calculated Property
Cp,gas	408.35	J/mol×K	757.67	Calculated Property
Cp,gas	427.72	J/mol×K	838.44	Calculated Property
Cp,gas	444.82	J/mol×K	919.22	Calculated Property
Cp,gas	460.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015780; 0.0005365]	Pa×s	[345.85; 549.66]	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			-9.36136e+00
Coefficient B			1.00633e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			345.85
Temperature range, max.			549.66
η	0.0015780	Pa×s	345.85	Calculated Property
η	0.0013196	Pa×s	368.50	Calculated Property
η	0.0011266	Pa×s	391.14	Calculated Property
η	0.0009786	Pa×s	413.79	Calculated Property
η	0.0008626	Pa×s	436.43	Calculated Property
η	0.0007699	Pa×s	459.08	Calculated Property
η	0.0006945	Pa×s	481.72	Calculated Property
η	0.0006323	Pa×s	504.37	Calculated Property
η	0.0005804	Pa×s	527.01	Calculated Property
η	0.0005365	Pa×s	549.66	Calculated Property

Similar Compounds

Find more compounds similar to 1(3H)-Isobenzofuranone, 3-butylidene-.

Sources

• Cheméo Relay (1.0)
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.