Chemical Properties of 2,3-Divanillyl-1,4-butanediol (CAS 3688-23-1)

InChI

InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3

InChI Key

PUETUDUXMCLALY-UHFFFAOYSA-N

Formula

C20H26O6

SMILES

COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O

Molecular Weight¹

362.42

CAS

3688-23-1

• 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°	-474.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-940.09	kJ/mol	Joback Calculated Property
ΔfusH°	49.93	kJ/mol	Joback Calculated Property
ΔvapH°	129.42	kJ/mol	Joback Calculated Property
log10WS	-2.94		Crippen Calculated Property
logPoct/wat	2.117		Crippen Calculated Property
McVol	280.360	ml/mol	McGowan Calculated Property
Pc	2398.22	kPa	Joback Calculated Property
Inp	[3247.20; 3247.20]
Inp	3247.20		NIST
Inp	3247.20		NIST
Tboil	1109.88	K	Joback Calculated Property
Tc	1359.40	K	Joback Calculated Property
Tfus	752.58	K	Joback Calculated Property
Vc	0.933	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[970.88; 1071.97]	J/mol×K	[1109.88; 1359.40]
T(K) Ideal gas heat capacity (J/mol×K) 980 1000 1020 1040 1060 1080 1200 1300
Cp,gas	970.88	J/mol×K	1109.88	Joback Calculated Property
Cp,gas	986.78	J/mol×K	1151.47	Joback Calculated Property
Cp,gas	1002.83	J/mol×K	1193.05	Joback Calculated Property
Cp,gas	1019.20	J/mol×K	1234.64	Joback Calculated Property
Cp,gas	1036.06	J/mol×K	1276.23	Joback Calculated Property
Cp,gas	1053.60	J/mol×K	1317.81	Joback Calculated Property
Cp,gas	1071.97	J/mol×K	1359.40	Joback Calculated Property
η	[4.3139424e-10; 4.6529390e-08]	Pa×s	[752.58; 1109.88]
T(K) Dynamic viscosity (Pa×s) 0 1.00e-8 2.00e-8 3.00e-8 4.00e-8 5.00e-8 800 900 1000 1100
η	4.6529390e-08	Pa×s	752.58	Joback Calculated Property
η	1.6021440e-08	Pa×s	812.13	Joback Calculated Property
η	6.3817562e-09	Pa×s	871.68	Joback Calculated Property
η	2.8596079e-09	Pa×s	931.23	Joback Calculated Property
η	1.4111769e-09	Pa×s	990.78	Joback Calculated Property
η	7.5446111e-10	Pa×s	1050.33	Joback Calculated Property
η	4.3139424e-10	Pa×s	1109.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,3-Divanillyl-1,4-butanediol.

Sources

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

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