Chemical Properties of Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 1, TFA

InChI

InChI=1S/C22H14F12O12/c1-40-13(35)7-4-2-3-5-8(7)42-14-12(46-18(39)22(32,33)34)11(45-17(38)21(29,30)31)10(44-16(37)20(26,27)28)9(43-14)6-41-15(36)19(23,24)25/h2-5,9-12,14H,6H2,1H3/t9-,10-,11+,12-,14?/m0/s1

InChI Key

NWJNOOFMDOXMLR-ZAOAHOKWSA-N

Formula

C22H14F12O12

SMILES

COC(=O)c1ccccc1OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F

Molecular Weight¹

698.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	72.91	kJ/mol	Joback Calculated Property
log10WS	-6.20		Relay (1.0) Calculated Property
logPoct/wat	3.105		Crippen Calculated Property
McVol	356.400	ml/mol	McGowan Calculated Property
Inp	[2288.00; 2288.00]
Inp	2288.00		NIST
Inp	2288.00		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 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	[1184.71; 1230.27]	J/mol×K	[1144.43; 1432.36]
Cp,gas	1230.27	J/mol×K	1144.43	Joback Calculated Property
Cp,gas	1230.21	J/mol×K	1192.42	Joback Calculated Property
Cp,gas	1227.04	J/mol×K	1240.41	Joback Calculated Property
Cp,gas	1220.82	J/mol×K	1288.39	Joback Calculated Property
Cp,gas	1211.64	J/mol×K	1336.38	Joback Calculated Property
Cp,gas	1199.58	J/mol×K	1384.37	Joback Calculated Property
Cp,gas	1184.71	J/mol×K	1432.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 1, TFA.

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.