Chemical Properties of (S)-2-Methylbutyl glucuronide, methyl ester, triacetate

InChI

InChI=1S/C18H28O10/c1-7-9(2)8-24-18-16(27-12(5)21)14(26-11(4)20)13(25-10(3)19)15(28-18)17(22)23-6/h9,13-16,18H,7-8H2,1-6H3/t9-,13?,14?,15?,16?,18?/m1/s1

InChI Key

SAAKTKDFADNNST-GTEIWRBCSA-N

Formula

C18H28O10

SMILES

CCC(C)COC1OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Molecular Weight¹

404.41

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	61.61	kJ/mol	Joback Calculated Property
logPoct/wat	0.742		Crippen Calculated Property
McVol	295.120	ml/mol	McGowan Calculated Property
Inp	[2094.00; 2094.00]
Inp	2094.00		NIST
Inp	2094.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[456.07; 1030.67]	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			8.74520e+01
Coefficient B			1.45052e+00
Coefficient C			-3.14700e-04
Coefficient D			-1.92600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	456.07	J/mol×K	273.00	Calculated Property
Cp,gas	552.70	J/mol×K	353.78	Calculated Property
Cp,gas	642.55	J/mol×K	434.56	Calculated Property
Cp,gas	725.02	J/mol×K	515.33	Calculated Property
Cp,gas	799.50	J/mol×K	596.11	Calculated Property
Cp,gas	865.37	J/mol×K	676.89	Calculated Property
Cp,gas	922.04	J/mol×K	757.67	Calculated Property
Cp,gas	968.88	J/mol×K	838.44	Calculated Property
Cp,gas	1005.30	J/mol×K	919.22	Calculated Property
Cp,gas	1030.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006569; 0.0000633]	Pa×s	[486.16; 770.08]	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			-1.36726e+01
Coefficient B			3.08449e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			486.16
Temperature range, max.			770.08
η	0.0006569	Pa×s	486.16	Calculated Property
η	0.0004463	Pa×s	517.71	Calculated Property
η	0.0003169	Pa×s	549.25	Calculated Property
η	0.0002336	Pa×s	580.80	Calculated Property
η	0.0001777	Pa×s	612.35	Calculated Property
η	0.0001388	Pa×s	643.90	Calculated Property
η	0.0001110	Pa×s	675.44	Calculated Property
η	0.0000905	Pa×s	706.99	Calculated Property
η	0.0000751	Pa×s	738.54	Calculated Property
η	0.0000633	Pa×s	770.08	Calculated Property

Similar Compounds

Find more compounds similar to (S)-2-Methylbutyl glucuronide, methyl ester, triacetate.

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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