Chemical Properties of 3,4-Dihydrocoumarin, 4,4-dimethyl-6-hydroxy- (CAS 29423-72-1)

InChI

InChI=1S/C11H12O3/c1-11(2)6-10(13)14-9-4-3-7(12)5-8(9)11/h3-5,12H,6H2,1-2H3

InChI Key

UKYURFSTLUGMPH-UHFFFAOYSA-N

Formula

C11H12O3

SMILES

CC1(C)CC(=O)Oc2ccc(O)cc21

Molecular Weight¹

192.21

CAS

29423-72-1

Other Names

• Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-
• 6-Hydroxy-4,4-dimethyl-3H-cromen-2-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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[194.87; 481.08]	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			-1.05340e+02
Coefficient B			1.46264e+00
Coefficient C			-1.49972e-03
Coefficient D			6.23500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.87	J/mol×K	273.00	Calculated Property
Cp,gas	252.01	J/mol×K	353.78	Calculated Property
Cp,gas	298.22	J/mol×K	434.56	Calculated Property
Cp,gas	335.46	J/mol×K	515.33	Calculated Property
Cp,gas	365.71	J/mol×K	596.11	Calculated Property
Cp,gas	390.93	J/mol×K	676.89	Calculated Property
Cp,gas	413.11	J/mol×K	757.67	Calculated Property
Cp,gas	434.22	J/mol×K	838.44	Calculated Property
Cp,gas	456.22	J/mol×K	919.22	Calculated Property
Cp,gas	481.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Dihydrocoumarin, 4,4-dimethyl-6-hydroxy-.

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.