Chemical Properties of (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol (CAS 2035-15-6)

InChI

InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1

InChI Key

HUKSJTUUSUGIDC-BDJLRTHQSA-N

Formula

C16H12O5

SMILES

Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4

Molecular Weight¹

284.26

CAS

2035-15-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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

Property	Value	Unit	Source
ΔfusH°	56.86	kJ/mol	Joback Calculated Property
logPoct/wat	2.731		Crippen Calculated Property
McVol	185.550	ml/mol	McGowan Calculated Property
Inp	[2724.90; 2724.90]
Inp	2724.90		NIST
Inp	2724.90		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, 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	[259.22; 626.85]	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			-1.13450e+02
Coefficient B			1.75940e+00
Coefficient C			-1.60400e-03
Coefficient D			5.84900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.22	J/mol×K	273.00	Calculated Property
Cp,gas	334.13	J/mol×K	353.78	Calculated Property
Cp,gas	396.21	J/mol×K	434.56	Calculated Property
Cp,gas	447.30	J/mol×K	515.33	Calculated Property
Cp,gas	489.27	J/mol×K	596.11	Calculated Property
Cp,gas	523.95	J/mol×K	676.89	Calculated Property
Cp,gas	553.20	J/mol×K	757.67	Calculated Property
Cp,gas	578.86	J/mol×K	838.44	Calculated Property
Cp,gas	602.80	J/mol×K	919.22	Calculated Property
Cp,gas	626.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006093; 0.0002500]	Pa×s	[652.58; 778.86]	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			-1.28981e+01
Coefficient B			3.58586e+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.			652.58
Temperature range, max.			778.86
η	0.0006093	Pa×s	652.58	Calculated Property
η	0.0005428	Pa×s	666.61	Calculated Property
η	0.0004858	Pa×s	680.64	Calculated Property
η	0.0004368	Pa×s	694.67	Calculated Property
η	0.0003943	Pa×s	708.70	Calculated Property
η	0.0003574	Pa×s	722.73	Calculated Property
η	0.0003252	Pa×s	736.76	Calculated Property
η	0.0002969	Pa×s	750.79	Calculated Property
η	0.0002720	Pa×s	764.83	Calculated Property
η	0.0002500	Pa×s	778.86	Calculated Property

Similar Compounds

Find more compounds similar to (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol.

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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