Chemical Properties of (S)-2-Butyl glucuronide, acetate

InChI

InChI=1S/C16H24O10/c1-6-7(2)22-16-14(25-10(5)19)12(24-9(4)18)11(23-8(3)17)13(26-16)15(20)21/h7,11-14,16H,6H2,1-5H3,(H,20,21)/t7-,11?,12?,13?,14?,16?/m0/s1

InChI Key

XEHILUYIXVGVRP-JPWIBZRCSA-N

Formula

C16H24O10

SMILES

CCC(C)OC1OC(C(=O)O)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°	62.21	kJ/mol	Joback Calculated Property
logPoct/wat	0.406		Crippen Calculated Property
McVol	266.940	ml/mol	McGowan Calculated Property
Inp	[1906.00; 1906.00]
Inp	1906.00		NIST
Inp	1906.00		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[912.48; 946.34]	J/mol×K	[935.65; 1151.58]
Cp,gas	912.48	J/mol×K	935.65	Joback Calculated Property
Cp,gas	923.14	J/mol×K	971.64	Joback Calculated Property
Cp,gas	931.84	J/mol×K	1007.63	Joback Calculated Property
Cp,gas	938.55	J/mol×K	1043.62	Joback Calculated Property
Cp,gas	943.23	J/mol×K	1079.61	Joback Calculated Property
Cp,gas	945.83	J/mol×K	1115.59	Joback Calculated Property
Cp,gas	946.34	J/mol×K	1151.58	Joback Calculated Property
η	[0.0000483; 0.0004058]	Pa×s	[581.89; 935.65]
η	0.0004058	Pa×s	581.89	Joback Calculated Property
η	0.0002418	Pa×s	640.85	Joback Calculated Property
η	0.0001572	Pa×s	699.81	Joback Calculated Property
η	0.0001093	Pa×s	758.77	Joback Calculated Property
η	0.0000800	Pa×s	817.73	Joback Calculated Property
η	0.0000611	Pa×s	876.69	Joback Calculated Property
η	0.0000483	Pa×s	935.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to (S)-2-Butyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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