Chemical Properties of (2R,3S,5S,6R)-2,5-bis(4-Methoxyphenyl)-3,6-dimethyl-1,4-dioxane-rel- (CAS 212516-42-2)

InChI

InChI=1S/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3

InChI Key

TWEGIGPRPZZEHS-UHFFFAOYSA-N

Formula

C20H24O4

SMILES

COc1ccc(C2OC(C)C(c3ccc(OC)cc3)OC2C)cc1

Molecular Weight¹

328.40

CAS

212516-42-2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-451.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.24	kJ/mol	Joback Calculated Property
ΔvapH°	117.15	kJ/mol	Relay (1.0) Calculated Property
IE	7.84	eV	Relay (1.0) Calculated Property
log10WS	-3.67		Relay (1.0) Calculated Property
logPoct/wat	4.310		Crippen Calculated Property
McVol	257.760	ml/mol	McGowan Calculated Property
Pc	1663.26	kPa	Joback Calculated Property
Inp	[2566.80; 2566.80]
Inp	2566.80		NIST
Inp	2566.80		NIST
Tboil	675.60	K	Relay (1.0) Calculated Property
Tc	908.69	K	Relay (1.0) Calculated Property
Tfus	416.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[354.55; 889.11]	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			-1.66500e+01
Coefficient B			1.53728e+00
Coefficient C			-6.57520e-04
Coefficient D			2.60000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	354.55	J/mol×K	273.00	Calculated Property
Cp,gas	446.06	J/mol×K	353.78	Calculated Property
Cp,gas	529.35	J/mol×K	434.56	Calculated Property
Cp,gas	604.50	J/mol×K	515.33	Calculated Property
Cp,gas	671.60	J/mol×K	596.11	Calculated Property
Cp,gas	730.72	J/mol×K	676.89	Calculated Property
Cp,gas	781.95	J/mol×K	757.67	Calculated Property
Cp,gas	825.37	J/mol×K	838.44	Calculated Property
Cp,gas	861.06	J/mol×K	919.22	Calculated Property
Cp,gas	889.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006648; 0.0001340]	Pa×s	[485.30; 743.75]	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			-1.19257e+01
Coefficient B			2.23708e+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.			485.30
Temperature range, max.			743.75
η	0.0006648	Pa×s	485.30	Calculated Property
η	0.0005138	Pa×s	514.02	Calculated Property
η	0.0004082	Pa×s	542.73	Calculated Property
η	0.0003318	Pa×s	571.45	Calculated Property
η	0.0002751	Pa×s	600.17	Calculated Property
η	0.0002321	Pa×s	628.88	Calculated Property
η	0.0001987	Pa×s	657.60	Calculated Property
η	0.0001723	Pa×s	686.32	Calculated Property
η	0.0001512	Pa×s	715.03	Calculated Property
η	0.0001340	Pa×s	743.75	Calculated Property

Similar Compounds

Find more compounds similar to (2R,3S,5S,6R)-2,5-bis(4-Methoxyphenyl)-3,6-dimethyl-1,4-dioxane-rel-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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