Chemical Properties of 1(3H)-Isobenzofuranone, 6,7-dimethoxy- (CAS 569-31-3)

InChI

InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3

InChI Key

ORFFGRQMMWVHIB-UHFFFAOYSA-N

Formula

C10H10O4

SMILES

COc1ccc2c(c1OC)C(=O)OC2

Molecular Weight¹

194.18

CAS

569-31-3

Other Names

• 6,7-Dimethoxy-2-benzofuran-1(3H)-one
• 6,7-Dimethoxyphthalide
• 6,7-dimethoxy-3H-2-benzofuran-1-one
• Meconic lactone
• Meconin
• Meconine
• Mekonin
• NSC 35547
• Opianyl
• Phthalide, 6,7-dimethoxy-

• 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.54	kJ/mol	Joback Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-1.89		Aq. Solubility Prediction
logPoct/wat	1.374		Crippen Calculated Property
McVol	136.320	ml/mol	McGowan Calculated Property
Inp	[1765.00; 1769.00]
Inp	1765.00		NIST
Inp	1765.00		NIST
Inp	1768.00		NIST
Inp	1769.00		NIST
Inp	1768.00		NIST
Tboil	607.84	K	Relay (1.0) Calculated Property
Tfus	[374.90; 374.90]	K
Tfus	374.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	374.90	K	Aq. Solubility Prediction

Cheméo can also estimate 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 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	[199.24; 422.22]	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			3.32600e+01
Coefficient B			7.11840e-01
Coefficient C			-4.02080e-04
Coefficient D			7.92000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.24	J/mol×K	273.00	Calculated Property
Cp,gas	238.28	J/mol×K	353.78	Calculated Property
Cp,gas	273.17	J/mol×K	434.56	Calculated Property
Cp,gas	304.15	J/mol×K	515.33	Calculated Property
Cp,gas	331.49	J/mol×K	596.11	Calculated Property
Cp,gas	355.43	J/mol×K	676.89	Calculated Property
Cp,gas	376.23	J/mol×K	757.67	Calculated Property
Cp,gas	394.12	J/mol×K	838.44	Calculated Property
Cp,gas	409.37	J/mol×K	919.22	Calculated Property
Cp,gas	422.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011057; 0.0004457]	Pa×s	[374.90; 549.81]	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			-9.66318e+00
Coefficient B			1.07069e+03
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.			374.90
Temperature range, max.			549.81
η	0.0011057	Pa×s	374.90	Calculated Property
η	0.0009606	Pa×s	394.33	Calculated Property
η	0.0008455	Pa×s	413.77	Calculated Property
η	0.0007529	Pa×s	433.20	Calculated Property
η	0.0006771	Pa×s	452.64	Calculated Property
η	0.0006142	Pa×s	472.07	Calculated Property
η	0.0005616	Pa×s	491.50	Calculated Property
η	0.0005169	Pa×s	510.94	Calculated Property
η	0.0004787	Pa×s	530.37	Calculated Property
η	0.0004457	Pa×s	549.81	Calculated Property

Similar Compounds

Find more compounds similar to 1(3H)-Isobenzofuranone, 6,7-dimethoxy-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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