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).
• 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

Property	Value	Unit	Source
ΔfG°	-233.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-488.61	kJ/mol	Joback Calculated Property
ΔfusH°	21.46	kJ/mol	Joback Calculated Property
ΔvapH°	55.92	kJ/mol	Joback Calculated Property
log10WS	-1.89		Aq. Sol...
logPoct/wat	1.374		Crippen Calculated Property
McVol	136.320	ml/mol	McGowan Calculated Property
Pc	3314.37	kPa	Joback Calculated Property
Inp	[1765.00; 1769.00]
Inp	1765.00		NIST
Inp	1768.00		NIST
Inp	1769.00		NIST
Inp	1765.00		NIST
Inp	1768.00		NIST
Tboil	620.84	K	Joback Calculated Property
Tc	853.43	K	Joback Calculated Property
Tfus	374.90	K	Aq. Sol...
Vc	0.509	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[341.97; 408.64]	J/mol×K	[620.84; 853.43]
Cp,gas	341.97	J/mol×K	620.84	Joback Calculated Property
Cp,gas	354.90	J/mol×K	659.60	Joback Calculated Property
Cp,gas	367.13	J/mol×K	698.37	Joback Calculated Property
Cp,gas	378.63	J/mol×K	737.13	Joback Calculated Property
Cp,gas	389.39	J/mol×K	775.90	Joback Calculated Property
Cp,gas	399.40	J/mol×K	814.66	Joback Calculated Property
Cp,gas	408.64	J/mol×K	853.43	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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