Chemical Properties of 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]- (CAS 59870-68-7)

InChI

InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3

InChI Key

LBQIJVLKGVZRIW-UHFFFAOYSA-N

Formula

C20H20O4

SMILES

CC1(C)C=Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1

Molecular Weight¹

324.37

CAS

59870-68-7

Other Names

• Glabridin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-46.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-429.80	kJ/mol	Joback Calculated Property
ΔfusH°	48.99	kJ/mol	Joback Calculated Property
ΔvapH°	101.01	kJ/mol	Joback Calculated Property
log10WS	-4.75		Crippen Calculated Property
logPoct/wat	4.001		Crippen Calculated Property
McVol	242.600	ml/mol	McGowan Calculated Property
Pc	2921.84	kPa	Joback Calculated Property
Inp	[3127.50; 3127.50]
Inp	3127.50		NIST
Inp	3127.50		NIST
Tboil	961.86	K	Joback Calculated Property
Tc	1233.73	K	Joback Calculated Property
Tfus	735.64	K	Joback Calculated Property
Vc	0.795	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[808.92; 980.93]	J/mol×K	[961.86; 1233.73]
Cp,gas	808.92	J/mol×K	961.86	Joback Calculated Property
Cp,gas	831.61	J/mol×K	1007.17	Joback Calculated Property
Cp,gas	856.03	J/mol×K	1052.48	Joback Calculated Property
Cp,gas	882.68	J/mol×K	1097.80	Joback Calculated Property
Cp,gas	912.04	J/mol×K	1143.11	Joback Calculated Property
Cp,gas	944.63	J/mol×K	1188.42	Joback Calculated Property
Cp,gas	980.93	J/mol×K	1233.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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