Chemical Properties of Propyl glucuronide, methyl ester, triacetate

InChI

InChI=1S/C16H24O10/c1-6-7-22-16-14(25-10(4)19)12(24-9(3)18)11(23-8(2)17)13(26-16)15(20)21-5/h11-14,16H,6-7H2,1-5H3

InChI Key

VDBRYEIACQHBSB-UHFFFAOYSA-N

Formula

C16H24O10

SMILES

CCCOC1OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Molecular Weight¹

376.36

• 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°	59.96	kJ/mol	Joback Calculated Property
logPoct/wat	0.106		Crippen Calculated Property
McVol	266.940	ml/mol	McGowan Calculated Property
Inp	[1963.00; 1963.00]
Inp	1963.00		NIST
Inp	1963.00		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	[413.96; 926.95]	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			9.09520e+01
Coefficient B			1.25460e+00
Coefficient C			-2.02700e-04
Coefficient D			-2.15900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	413.96	J/mol×K	273.00	Calculated Property
Cp,gas	499.87	J/mol×K	353.78	Calculated Property
Cp,gas	580.15	J/mol×K	434.56	Calculated Property
Cp,gas	654.11	J/mol×K	515.33	Calculated Property
Cp,gas	721.07	J/mol×K	596.11	Calculated Property
Cp,gas	780.35	J/mol×K	676.89	Calculated Property
Cp,gas	831.25	J/mol×K	757.67	Calculated Property
Cp,gas	873.11	J/mol×K	838.44	Calculated Property
Cp,gas	905.24	J/mol×K	919.22	Calculated Property
Cp,gas	926.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007170; 0.0000891]	Pa×s	[478.62; 735.41]	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			-1.32125e+01
Coefficient B			2.85835e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			478.62
Temperature range, max.			735.41
η	0.0007170	Pa×s	478.62	Calculated Property
η	0.0005124	Pa×s	507.15	Calculated Property
η	0.0003795	Pa×s	535.68	Calculated Property
η	0.0002898	Pa×s	564.22	Calculated Property
η	0.0002271	Pa×s	592.75	Calculated Property
η	0.0001820	Pa×s	621.28	Calculated Property
η	0.0001487	Pa×s	649.81	Calculated Property
η	0.0001236	Pa×s	678.34	Calculated Property
η	0.0001042	Pa×s	706.88	Calculated Property
η	0.0000891	Pa×s	735.41	Calculated Property

Similar Compounds

Find more compounds similar to Propyl 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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