Chemical Properties of (1R,2S,3R)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutan-1-ol (CAS 111786-59-5)

InChI

InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3

InChI Key

SDXLCXZRXWWAGW-UHFFFAOYSA-N

Formula

C20H22O5

SMILES

CC(Cc1ccc2c(c1)OCO2)C(C)C(O)c1ccc2c(c1)OCO2

Molecular Weight¹

342.39

CAS

111786-59-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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°	-47.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-538.74	kJ/mol	Joback Calculated Property
ΔfusH°	53.65	kJ/mol	Joback Calculated Property
ΔvapH°	101.31	kJ/mol	Joback Calculated Property
log10WS	-5.22		Crippen Calculated Property
logPoct/wat	3.692		Crippen Calculated Property
McVol	252.770	ml/mol	McGowan Calculated Property
Pc	2204.15	kPa	Joback Calculated Property
Inp	[2779.50; 2779.50]
Inp	2779.50		NIST
Inp	2779.50		NIST
Tboil	951.76	K	Joback Calculated Property
Tc	1185.39	K	Joback Calculated Property
Tfus	584.54	K	Joback Calculated Property
Vc	0.941	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[829.87; 905.10]	J/mol×K	[951.76; 1185.39]
Cp,gas	829.87	J/mol×K	951.76	Joback Calculated Property
Cp,gas	843.33	J/mol×K	990.70	Joback Calculated Property
Cp,gas	856.23	J/mol×K	1029.64	Joback Calculated Property
Cp,gas	868.72	J/mol×K	1068.58	Joback Calculated Property
Cp,gas	880.93	J/mol×K	1107.52	Joback Calculated Property
Cp,gas	893.01	J/mol×K	1146.46	Joback Calculated Property
Cp,gas	905.10	J/mol×K	1185.39	Joback Calculated Property
η	[0.0000382; 0.0006363]	Pa×s	[584.54; 951.76]
η	0.0006363	Pa×s	584.54	Joback Calculated Property
η	0.0003189	Pa×s	645.74	Joback Calculated Property
η	0.0001802	Pa×s	706.95	Joback Calculated Property
η	0.0001115	Pa×s	768.15	Joback Calculated Property
η	0.0000740	Pa×s	829.35	Joback Calculated Property
η	0.0000520	Pa×s	890.56	Joback Calculated Property
η	0.0000382	Pa×s	951.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1R,2S,3R)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutan-1-ol.

Sources

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

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