Chemical Properties of gentisin

InChI

InChI=1S/C14H14O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,9,11-13,15-16H,1H3

InChI Key

XOXYHGOIRWABTC-UHFFFAOYSA-N

Formula

C14H14O5

SMILES

COC1=CC2OC3C=CC(O)=CC3C(=O)C2C(O)=C1

Molecular Weight¹

262.26

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.57	kJ/mol	Joback Calculated Property
log10WS	[-2.94; -2.93]
log10WS	-2.93		Aq. Solubility Prediction
log10WS	-2.94		Estimated Solubility
logPoct/wat	1.553		Crippen Calculated Property
McVol	183.390	ml/mol	McGowan Calculated Property
Tfus	539.65	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, 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	[601.03; 653.44]	J/mol×K	[869.75; 1088.21]
Cp,gas	601.03	J/mol×K	869.75	Joback Calculated Property
Cp,gas	612.26	J/mol×K	906.16	Joback Calculated Property
Cp,gas	622.47	J/mol×K	942.57	Joback Calculated Property
Cp,gas	631.68	J/mol×K	978.98	Joback Calculated Property
Cp,gas	639.89	J/mol×K	1015.39	Joback Calculated Property
Cp,gas	647.14	J/mol×K	1051.80	Joback Calculated Property
Cp,gas	653.44	J/mol×K	1088.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to gentisin.

Sources

• 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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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