Chemical Properties of 6-Chloro-4-chromanone (CAS 37674-72-9)

InChI

InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2

InChI Key

LLTDYHFVIVSQPJ-UHFFFAOYSA-N

Formula

C9H7ClO2

SMILES

O=C1CCOc2ccc(Cl)cc21

Molecular Weight¹

182.61

CAS

37674-72-9

Other Names

• 4H-1-Benzopyran-4-one, 6-chloro-2,3-dihydro-
• 6-chlorochroman-4-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfusH°	18.98	kJ/mol	Joback Calculated Property
logPoct/wat	2.305		Crippen Calculated Property
McVol	122.730	ml/mol	McGowan Calculated Property
Tboil	559.30	K	Relay (1.0) Calculated Property
Tfus	[236.30; 375.15]	K
Tfus	375.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	236.30 ± 1.00	K	NIST

Cheméo can also estimate 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	[150.79; 360.82]	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			-5.26000e+00
Coefficient B			6.64200e-01
Coefficient C			-3.54620e-04
Coefficient D			5.65000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.79	J/mol×K	273.00	Calculated Property
Cp,gas	187.84	J/mol×K	353.78	Calculated Property
Cp,gas	221.04	J/mol×K	434.56	Calculated Property
Cp,gas	250.58	J/mol×K	515.33	Calculated Property
Cp,gas	276.63	J/mol×K	596.11	Calculated Property
Cp,gas	299.37	J/mol×K	676.89	Calculated Property
Cp,gas	318.98	J/mol×K	757.67	Calculated Property
Cp,gas	335.64	J/mol×K	838.44	Calculated Property
Cp,gas	349.53	J/mol×K	919.22	Calculated Property
Cp,gas	360.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 6-Chloro-4-chromanone.

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
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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