Chemical Properties of Emodin (CAS 518-82-1)

InChI

InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

InChI Key

RHMXXJGYXNZAPX-UHFFFAOYSA-N

Formula

C15H10O5

SMILES

Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

Molecular Weight¹

270.24

CAS

518-82-1

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

Physical Properties

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, 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	[259.41; 583.84]	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			-4.06200e+01
Coefficient B			1.40672e+00
Coefficient C			-1.25656e-03
Coefficient D			4.74300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.41	J/mol×K	273.00	Calculated Property
Cp,gas	320.78	J/mol×K	353.78	Calculated Property
Cp,gas	372.31	J/mol×K	434.56	Calculated Property
Cp,gas	415.52	J/mol×K	515.33	Calculated Property
Cp,gas	451.89	J/mol×K	596.11	Calculated Property
Cp,gas	482.94	J/mol×K	676.89	Calculated Property
Cp,gas	510.16	J/mol×K	757.67	Calculated Property
Cp,gas	535.05	J/mol×K	838.44	Calculated Property
Cp,gas	559.11	J/mol×K	919.22	Calculated Property
Cp,gas	583.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Emodin.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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