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).
• 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 : 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°	15.17	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
I	[2269.00; 2314.00]
I	2269.00		NIST
I	Outlier 2314.00		NIST
I	2286.00		NIST
I	2290.00		NIST
I	2286.00		NIST
I	2286.00		NIST
I	2286.00		NIST
I	2269.00		NIST
Tboil	545.20	K	NIST
Tfus	317.61	K	Relay (1.0) Calculated Property

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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[251.63; 321.13]	J/mol×K	[547.43; 799.04]
Cp,gas	251.63	J/mol×K	547.43	Joback Calculated Property
Cp,gas	265.51	J/mol×K	589.36	Joback Calculated Property
Cp,gas	278.43	J/mol×K	631.30	Joback Calculated Property
Cp,gas	290.42	J/mol×K	673.23	Joback Calculated Property
Cp,gas	301.51	J/mol×K	715.17	Joback Calculated Property
Cp,gas	311.73	J/mol×K	757.10	Joback Calculated Property
Cp,gas	321.13	J/mol×K	799.04	Joback Calculated Property
ΔvapH	69.90	kJ/mol	298.15	Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin

Similar Compounds

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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.