Chemical Properties of 2H-1-Benzopyran, 6,7-dimethoxy-2,2-dimethyl-

InChI

InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3

InChI Key

PTIDGSWTMLSGAH-UHFFFAOYSA-N

Formula

C13H16O3

SMILES

COc1cc2c(cc1OC)OC(C)(C)C=C2

Molecular Weight¹

220.27

Other Names

• Ageratochromene
• Precocene 2
• Precocene II
• PRICOCENE II
• 6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran
• 6,7-dimethoxy-2,2-dimethyl-(2H)-benzopyran (Precocene II )
• 6,7-dimethoxy-2,2-dimethyl2H-1-benzopyran

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.61	kJ/mol	Joback Calculated Property
IE	7.46	eV	Relay (1.0) Calculated Property
logPoct/wat	2.888		Crippen Calculated Property
McVol	172.720	ml/mol	McGowan Calculated Property
Inp	[1634.00; 1683.00]
Inp	1683.00		NIST
Inp	1634.00		NIST
Inp	1656.00		NIST
Inp	1659.00		NIST
Inp	1659.00		NIST
Inp	1659.00		NIST
Inp	1634.00		NIST
Ip	[2373.00; 2412.00]
Ip	2373.00		NIST
Ip	2412.00		NIST
Ip	2396.00		NIST
Ip	2373.00		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, 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	[241.09; 576.43]	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			-2.91900e+01
Coefficient B			1.22928e+00
Coefficient C			-9.71260e-04
Coefficient D			3.47600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	241.09	J/mol×K	273.00	Calculated Property
Cp,gas	299.53	J/mol×K	353.78	Calculated Property
Cp,gas	350.11	J/mol×K	434.56	Calculated Property
Cp,gas	393.93	J/mol×K	515.33	Calculated Property
Cp,gas	432.09	J/mol×K	596.11	Calculated Property
Cp,gas	465.69	J/mol×K	676.89	Calculated Property
Cp,gas	495.82	J/mol×K	757.67	Calculated Property
Cp,gas	523.59	J/mol×K	838.44	Calculated Property
Cp,gas	550.09	J/mol×K	919.22	Calculated Property
Cp,gas	576.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran, 6,7-dimethoxy-2,2-dimethyl-.

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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