Chemical Properties of Eugenol, .beta.-D-glucopyranoside, TFA

InChI

InChI=1S/C24H18F12O11/c1-3-4-9-5-6-10(11(7-9)41-2)43-16-15(47-20(40)24(34,35)36)14(46-19(39)23(31,32)33)13(45-18(38)22(28,29)30)12(44-16)8-42-17(37)21(25,26)27/h3,5-7,12-16H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1

InChI Key

OXPQPWKLKWTOPR-QMHWVQJVSA-N

Formula

C24H18F12O11

SMILES

C=CCc1ccc(O[C@@H]2O[C@H](COC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)c(OC)c1

Molecular Weight¹

710.37

Other Names

• Eugenol, Gly, TFA

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	81.15	kJ/mol	Joback Calculated Property
logPoct/wat	4.055		Crippen Calculated Property
McVol	378.710	ml/mol	McGowan Calculated Property
Inp	[2032.00; 2046.00]
Inp	2046.00		NIST
Inp	2032.00		NIST
Inp	2039.00		NIST
Inp	2039.00		NIST
Inp	2032.00		NIST
Tboil	680.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[1291.05; 1313.09]	J/mol×K	[1065.90; 1327.55]
Cp,gas	1307.69	J/mol×K	1065.90	Joback Calculated Property
Cp,gas	1311.83	J/mol×K	1109.51	Joback Calculated Property
Cp,gas	1313.09	J/mol×K	1153.12	Joback Calculated Property
Cp,gas	1311.55	J/mol×K	1196.73	Joback Calculated Property
Cp,gas	1307.31	J/mol×K	1240.34	Joback Calculated Property
Cp,gas	1300.45	J/mol×K	1283.94	Joback Calculated Property
Cp,gas	1291.05	J/mol×K	1327.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to Eugenol, .beta.-D-glucopyranoside, 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.
These property values are available through the Cheméo API. A free account gives you an access key.