Chemical Properties of 1,2-Diacetoxy-3-[4-acetoxy-2-(2-acetoxy)propyl]phenoxypropane

InChI

InChI=1S/C20H26O9/c1-12(27-14(3)22)8-17-9-18(28-15(4)23)6-7-20(17)26-11-19(29-16(5)24)10-25-13(2)21/h6-7,9,12,19H,8,10-11H2,1-5H3

InChI Key

XCGBFJXUDBUTAP-UHFFFAOYSA-N

Formula

C20H26O9

SMILES

CC(=O)OCC(COc1ccc(OC(C)=O)cc1CC(C)OC(C)=O)OC(C)=O

Molecular Weight¹

410.42

Other Names

• Alprenolol desaminodihydroxy + H2O, acetylated

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• 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
ΔfusH°	52.44	kJ/mol	Joback Calculated Property
log10WS	-2.54		Relay (1.0) Calculated Property
logPoct/wat	1.980		Crippen Calculated Property
McVol	304.530	ml/mol	McGowan Calculated Property
Inp	[2450.00; 2450.00]
Inp	2450.00		NIST
Inp	2450.00		NIST
Tboil	655.13	K	Relay (1.0) Calculated Property
Tfus	333.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[457.73; 978.55]	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			1.03173e+02
Coefficient B			1.43540e+00
Coefficient C			-4.78320e-04
Coefficient D			-8.17000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	457.73	J/mol×K	273.00	Calculated Property
Cp,gas	547.50	J/mol×K	353.78	Calculated Property
Cp,gas	629.90	J/mol×K	434.56	Calculated Property
Cp,gas	704.67	J/mol×K	515.33	Calculated Property
Cp,gas	771.55	J/mol×K	596.11	Calculated Property
Cp,gas	830.29	J/mol×K	676.89	Calculated Property
Cp,gas	880.61	J/mol×K	757.67	Calculated Property
Cp,gas	922.27	J/mol×K	838.44	Calculated Property
Cp,gas	955.00	J/mol×K	919.22	Calculated Property
Cp,gas	978.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002549; 0.0000192]	Pa×s	[528.17; 814.75]	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			-1.56228e+01
Coefficient B			3.88115e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			528.17
Temperature range, max.			814.75
η	0.0002549	Pa×s	528.17	Calculated Property
η	0.0001679	Pa×s	560.01	Calculated Property
η	0.0001156	Pa×s	591.85	Calculated Property
η	0.0000827	Pa×s	623.70	Calculated Property
η	0.0000611	Pa×s	655.54	Calculated Property
η	0.0000465	Pa×s	687.38	Calculated Property
η	0.0000362	Pa×s	719.22	Calculated Property
η	0.0000288	Pa×s	751.06	Calculated Property
η	0.0000233	Pa×s	782.91	Calculated Property
η	0.0000192	Pa×s	814.75	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Diacetoxy-3-[4-acetoxy-2-(2-acetoxy)propyl]phenoxypropane.

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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