Chemical Properties of Propyl glucuronide, acetate

InChI

InChI=1S/C15H22O10/c1-5-6-21-15-13(24-9(4)18)11(23-8(3)17)10(22-7(2)16)12(25-15)14(19)20/h10-13,15H,5-6H2,1-4H3,(H,19,20)

InChI Key

ULFDAGPSLQIKGA-UHFFFAOYSA-N

Formula

C15H22O10

SMILES

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

Molecular Weight¹

362.33

• 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°	63.14	kJ/mol	Joback Calculated Property
logPoct/wat	0.018		Crippen Calculated Property
McVol	252.850	ml/mol	McGowan Calculated Property
Inp	[1857.00; 1857.00]
Inp	1857.00		NIST
Inp	1857.00		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	[390.03; 878.03]	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			7.10520e+01
Coefficient B			1.26518e+00
Coefficient C			-3.15500e-04
Coefficient D			-1.42700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	390.03	J/mol×K	273.00	Calculated Property
Cp,gas	472.84	J/mol×K	353.78	Calculated Property
Cp,gas	549.55	J/mol×K	434.56	Calculated Property
Cp,gas	619.73	J/mol×K	515.33	Calculated Property
Cp,gas	682.90	J/mol×K	596.11	Calculated Property
Cp,gas	738.63	J/mol×K	676.89	Calculated Property
Cp,gas	786.45	J/mol×K	757.67	Calculated Property
Cp,gas	825.93	J/mol×K	838.44	Calculated Property
Cp,gas	856.61	J/mol×K	919.22	Calculated Property
Cp,gas	878.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004198; 0.0001056]	Pa×s	[585.62; 788.39]	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			-1.31434e+01
Coefficient B			3.14341e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			585.62
Temperature range, max.			788.39
η	0.0004198	Pa×s	585.62	Calculated Property
η	0.0003441	Pa×s	608.15	Calculated Property
η	0.0002861	Pa×s	630.68	Calculated Property
η	0.0002409	Pa×s	653.21	Calculated Property
η	0.0002052	Pa×s	675.74	Calculated Property
η	0.0001766	Pa×s	698.27	Calculated Property
η	0.0001534	Pa×s	720.80	Calculated Property
η	0.0001344	Pa×s	743.33	Calculated Property
η	0.0001187	Pa×s	765.86	Calculated Property
η	0.0001056	Pa×s	788.39	Calculated Property

Similar Compounds

Find more compounds similar to Propyl glucuronide, acetate.

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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