Chemical Properties of 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl- (CAS 1200-93-7)

InChI

InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3

InChI Key

KWILGNNWGSNMPA-UHFFFAOYSA-N

Formula

C10H10O3

SMILES

CC1Cc2cccc(O)c2C(=O)O1

Molecular Weight¹

178.18

CAS

1200-93-7

Other Names

• Isocoumarin, 3,4-dihydro-8-hydroxy-3-methyl-
• 3,4-Dihydro-8-hydroxy-3-methylisocoumarin
• Mellein
• (.+/-.)-Mellein
• 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one
• 3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (.+/-.)-
• 3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one
• Isocoumarin, 3,4-dihydro-8-hydroxy-3-methyl, (.+/-.)-
• 3-Methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one

• 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 : 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°	-178.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-405.04	kJ/mol	Joback Calculated Property
ΔfusH°	24.61	kJ/mol	Joback Calculated Property
ΔvapH°	62.65	kJ/mol	Joback Calculated Property
log10WS	-2.07		Crippen Calculated Property
logPoct/wat	1.494		Crippen Calculated Property
McVol	130.450	ml/mol	McGowan Calculated Property
Pc	4260.71	kPa	Joback Calculated Property
I	[2432.00; 2432.00]
I	2432.00		NIST
I	2432.00		NIST
Tboil	646.26	K	Joback Calculated Property
Tc	901.80	K	Joback Calculated Property
Tfus	462.33	K	Joback Calculated Property
Vc	0.430	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[347.99; 416.13]	J/mol×K	[646.26; 901.80]
Cp,gas	347.99	J/mol×K	646.26	Joback Calculated Property
Cp,gas	361.46	J/mol×K	688.85	Joback Calculated Property
Cp,gas	373.97	J/mol×K	731.44	Joback Calculated Property
Cp,gas	385.61	J/mol×K	774.03	Joback Calculated Property
Cp,gas	396.45	J/mol×K	816.62	Joback Calculated Property
Cp,gas	406.60	J/mol×K	859.21	Joback Calculated Property
Cp,gas	416.13	J/mol×K	901.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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