Chemical Properties of 2H-1-Benzopyran-2-one, 3,4-dihydro-

InChI

InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

InChI Key

VMUXSMXIQBNMGZ-UHFFFAOYSA-N

Formula

C9H8O2

SMILES

O=C1CCc2ccccc2O1

Molecular Weight¹

148.16

Other Names

• 1,2-Benzodihydropyrone
• 1,2-benzodihydropyrone (dihydrocoumarin)
• 2-Chromanone
• 3,4-Dihydro-2H-1-benzopyran-2-one
• 3,4-Dihydrocoumarin
• Benzodihydropyrone
• Benzopyranone, dihydro-
• Chroman, 2-oxo-
• Coumarin, 3,4-dihydro-
• Dihydrobenzopyrone
• Hydrocinnamic acid, o-hydroxy-, «delta»-lactone
• Melilotin
• Melilotine
• Melilotol
• NCI-C55890
• USAF DO-12
• dihydrocoumarin
• hydrocoumarin

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : 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
ΔfH°gas	-213.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.25	kJ/mol	Joback Calculated Property
ΔvapH°	69.90 ± 0.50	kJ/mol	NIST
IE	8.56	eV	Relay (1.0) Calculated Property
logPoct/wat	1.538		Crippen Calculated Property
McVol	110.490	ml/mol	McGowan Calculated Property
Inp	[1350.00; 1398.00]
Inp	1398.00		NIST
Inp	1361.00		NIST
Inp	1350.00		NIST
Inp	1392.00		NIST
Inp	1359.00		NIST
Inp	1359.00		NIST
Inp	1359.00		NIST
Inp	1350.00		NIST
Inp	1359.00		NIST
Inp	1398.00		NIST
Inp	1361.00		NIST
Ip	[2269.00; 2314.00]
Ip	2269.00		NIST
Ip	Outlier 2314.00		NIST
Ip	2286.00		NIST
Ip	2290.00		NIST
Ip	2286.00		NIST
Ip	2286.00		NIST
Ip	2286.00		NIST
Ip	2269.00		NIST
Tboil	545.20	K	NIST
Tfus	298.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[137.22; 341.49]	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			-5.05500e+01
Coefficient B			8.52600e-01
Coefficient C			-6.57360e-04
Coefficient D			1.96800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	137.22	J/mol×K	273.00	Calculated Property
Cp,gas	177.52	J/mol×K	353.78	Calculated Property
Cp,gas	211.97	J/mol×K	434.56	Calculated Property
Cp,gas	241.18	J/mol×K	515.33	Calculated Property
Cp,gas	265.79	J/mol×K	596.11	Calculated Property
Cp,gas	286.41	J/mol×K	676.89	Calculated Property
Cp,gas	303.67	J/mol×K	757.67	Calculated Property
Cp,gas	318.19	J/mol×K	838.44	Calculated Property
Cp,gas	330.59	J/mol×K	919.22	Calculated Property
Cp,gas	341.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019618; 0.0004587]	Pa×s	[298.15; 508.20]	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			-9.74970e+00
Coefficient B			1.04824e+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.			298.15
Temperature range, max.			508.20
η	0.0019618	Pa×s	298.15	Calculated Property
η	0.0015199	Pa×s	321.49	Calculated Property
η	0.0012189	Pa×s	344.83	Calculated Property
η	0.0010052	Pa×s	368.17	Calculated Property
η	0.0008483	Pa×s	391.51	Calculated Property
η	0.0007297	Pa×s	414.85	Calculated Property
η	0.0006378	Pa×s	438.19	Calculated Property
η	0.0005651	Pa×s	461.53	Calculated Property
η	0.0005066	Pa×s	484.87	Calculated Property
η	0.0004587	Pa×s	508.20	Calculated Property

Similar Compounds

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

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
• Crippen Method
• Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin
• Joback Method
• McGowan Method
• NIST Webbook

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