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

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

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	25.70	kJ/mol	Joback Calculated Property
logPoct/wat	1.494		Crippen Calculated Property
McVol	130.450	ml/mol	McGowan Calculated Property
I	[2432.00; 2432.00]
I	2432.00		NIST
I	2432.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[177.59; 422.16]	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			-5.44400e+01
Coefficient B			1.07572e+00
Coefficient C			-9.12720e-04
Coefficient D			3.13600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.59	J/mol×K	273.00	Calculated Property
Cp,gas	225.78	J/mol×K	353.78	Calculated Property
Cp,gas	266.40	J/mol×K	434.56	Calculated Property
Cp,gas	300.44	J/mol×K	515.33	Calculated Property
Cp,gas	328.90	J/mol×K	596.11	Calculated Property
Cp,gas	352.77	J/mol×K	676.89	Calculated Property
Cp,gas	373.04	J/mol×K	757.67	Calculated Property
Cp,gas	390.70	J/mol×K	838.44	Calculated Property
Cp,gas	406.74	J/mol×K	919.22	Calculated Property
Cp,gas	422.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011570; 0.0001134]	Pa×s	[416.91; 582.40]	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			-1.49352e+01
Coefficient B			3.40749e+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.			416.91
Temperature range, max.			582.40
η	0.0011570	Pa×s	416.91	Calculated Property
η	0.0008192	Pa×s	435.30	Calculated Property
η	0.0005965	Pa×s	453.69	Calculated Property
η	0.0004452	Pa×s	472.07	Calculated Property
η	0.0003396	Pa×s	490.46	Calculated Property
η	0.0002642	Pa×s	508.85	Calculated Property
η	0.0002092	Pa×s	527.24	Calculated Property
η	0.0001683	Pa×s	545.62	Calculated Property
η	0.0001373	Pa×s	564.01	Calculated Property
η	0.0001134	Pa×s	582.40	Calculated Property

Similar Compounds

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

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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