Chemical Properties of (3R,5S)-1-(4-Hydroxy-3-methoxyphenyl)decane-3,5-diyl diacetate

InChI

InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3

InChI Key

PXBFKEHWQRAQQD-UHFFFAOYSA-N

Formula

C21H32O6

SMILES

CCCCCC(CC(CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O

Molecular Weight¹

380.48

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	52.46	kJ/mol	Joback Calculated Property
logPoct/wat	4.167		Crippen Calculated Property
McVol	309.610	ml/mol	McGowan Calculated Property
Inp	[2536.10; 2536.10]
Inp	2536.10		NIST
Inp	2536.10		NIST
Tfus	325.01	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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	[460.60; 1039.39]	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			2.82270e+01
Coefficient B			1.85408e+00
Coefficient C			-1.04532e-03
Coefficient D			2.02400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	460.60	J/mol×K	273.00	Calculated Property
Cp,gas	562.29	J/mol×K	353.78	Calculated Property
Cp,gas	653.14	J/mol×K	434.56	Calculated Property
Cp,gas	733.79	J/mol×K	515.33	Calculated Property
Cp,gas	804.89	J/mol×K	596.11	Calculated Property
Cp,gas	867.06	J/mol×K	676.89	Calculated Property
Cp,gas	920.96	J/mol×K	757.67	Calculated Property
Cp,gas	967.22	J/mol×K	838.44	Calculated Property
Cp,gas	1006.48	J/mol×K	919.22	Calculated Property
Cp,gas	1039.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000577; 0.0000023]	Pa×s	[553.98; 800.43]	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			-2.01576e+01
Coefficient B			5.75991e+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.			553.98
Temperature range, max.			800.43
η	0.0000577	Pa×s	553.98	Calculated Property
η	0.0000354	Pa×s	581.36	Calculated Property
η	0.0000226	Pa×s	608.75	Calculated Property
η	0.0000151	Pa×s	636.13	Calculated Property
η	0.0000104	Pa×s	663.51	Calculated Property
η	0.0000074	Pa×s	690.89	Calculated Property
η	0.0000053	Pa×s	718.28	Calculated Property
η	0.0000040	Pa×s	745.66	Calculated Property
η	0.0000030	Pa×s	773.04	Calculated Property
η	0.0000023	Pa×s	800.43	Calculated Property

Similar Compounds

Find more compounds similar to (3R,5S)-1-(4-Hydroxy-3-methoxyphenyl)decane-3,5-diyl 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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