Chemical Properties of (2R,3R)-2,3-Bis[(3-(acetyl)oxyphenyl)methyl]butane-1,4-diol, diacetate

InChI

InChI=1S/C26H30O8/c1-17(27)31-15-23(11-21-7-5-9-25(13-21)33-19(3)29)24(16-32-18(2)28)12-22-8-6-10-26(14-22)34-20(4)30/h5-10,13-14,23-24H,11-12,15-16H2,1-4H3

InChI Key

JQSSCWWDRPKOGE-UHFFFAOYSA-N

Formula

C26H30O8

SMILES

CC(=O)OCC(Cc1cccc(OC(C)=O)c1)C(COC(C)=O)Cc1cccc(OC(C)=O)c1

Molecular Weight¹

470.51

Other Names

• Enterodiol, tetra(acetate)

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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	-1333.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.83	kJ/mol	Joback Calculated Property
ΔvapH°	146.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
logPoct/wat	3.681		Crippen Calculated Property
McVol	359.440	ml/mol	McGowan Calculated Property
Inp	[3101.00; 3101.00]
Inp	3101.00		NIST
Inp	3101.00		NIST
Tboil	732.86	K	Relay (1.0) Calculated Property
Tfus	353.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[512.35; 1151.07]	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			3.83140e+01
Coefficient B			1.98968e+00
Coefficient C			-9.46920e-04
Coefficient D			7.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	512.35	J/mol×K	273.00	Calculated Property
Cp,gas	626.80	J/mol×K	353.78	Calculated Property
Cp,gas	729.87	J/mol×K	434.56	Calculated Property
Cp,gas	821.77	J/mol×K	515.33	Calculated Property
Cp,gas	902.73	J/mol×K	596.11	Calculated Property
Cp,gas	972.96	J/mol×K	676.89	Calculated Property
Cp,gas	1032.69	J/mol×K	757.67	Calculated Property
Cp,gas	1082.13	J/mol×K	838.44	Calculated Property
Cp,gas	1121.52	J/mol×K	919.22	Calculated Property
Cp,gas	1151.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001343; 0.0000100]	Pa×s	[599.98; 933.96]	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			-1.61782e+01
Coefficient B			4.35744e+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.			599.98
Temperature range, max.			933.96
η	0.0001343	Pa×s	599.98	Calculated Property
η	0.0000880	Pa×s	637.09	Calculated Property
η	0.0000604	Pa×s	674.20	Calculated Property
η	0.0000431	Pa×s	711.31	Calculated Property
η	0.0000318	Pa×s	748.42	Calculated Property
η	0.0000242	Pa×s	785.53	Calculated Property
η	0.0000188	Pa×s	822.63	Calculated Property
η	0.0000150	Pa×s	859.74	Calculated Property
η	0.0000121	Pa×s	896.85	Calculated Property
η	0.0000100	Pa×s	933.96	Calculated Property

Similar Compounds

Find more compounds similar to (2R,3R)-2,3-Bis[(3-(acetyl)oxyphenyl)methyl]butane-1,4-diol, diacetate.

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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