Chemical Properties of 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

InChI

InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)

InChI Key

DHPRQBPJLMKORJ-UHFFFAOYSA-N

Formula

C22H23ClN2O8

SMILES

CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12

Molecular Weight¹

478.88

• 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.80; 1094.14]	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			-1.02700e+02
Coefficient B			2.61926e+00
Coefficient C			-2.29998e-03
Coefficient D			8.77560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	458.80	J/mol×K	273.00	Calculated Property
Cp,gas	574.93	J/mol×K	353.78	Calculated Property
Cp,gas	673.20	J/mol×K	434.56	Calculated Property
Cp,gas	756.39	J/mol×K	515.33	Calculated Property
Cp,gas	827.27	J/mol×K	596.11	Calculated Property
Cp,gas	888.61	J/mol×K	676.89	Calculated Property
Cp,gas	943.19	J/mol×K	757.67	Calculated Property
Cp,gas	993.79	J/mol×K	838.44	Calculated Property
Cp,gas	1043.18	J/mol×K	919.22	Calculated Property
Cp,gas	1094.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

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
• Joback Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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