Chemical Properties of Deoxyartemisinin (CAS 72826-63-2)

InChI

InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3

InChI Key

ZQGMLVQZBIKKMP-UHFFFAOYSA-N

Formula

C15H22O4

SMILES

CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32O4

Molecular Weight¹

266.33

CAS

72826-63-2

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.99	kJ/mol	Joback Calculated Property
logPoct/wat	2.463		Crippen Calculated Property
McVol	197.950	ml/mol	McGowan Calculated Property
Inp	[2058.40; 2058.40]
Inp	2058.40		NIST
Inp	2058.40		NIST
Tfus	396.25	K	Relay (1.0) Calculated Property

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	[275.02; 795.71]	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			-2.38950e+02
Coefficient B			2.46636e+00
Coefficient C			-2.40320e-03
Coefficient D			9.71500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.02	J/mol×K	273.00	Calculated Property
Cp,gas	375.83	J/mol×K	353.78	Calculated Property
Cp,gas	458.73	J/mol×K	434.56	Calculated Property
Cp,gas	526.79	J/mol×K	515.33	Calculated Property
Cp,gas	583.09	J/mol×K	596.11	Calculated Property
Cp,gas	630.70	J/mol×K	676.89	Calculated Property
Cp,gas	672.70	J/mol×K	757.67	Calculated Property
Cp,gas	712.15	J/mol×K	838.44	Calculated Property
Cp,gas	752.13	J/mol×K	919.22	Calculated Property
Cp,gas	795.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Deoxyartemisinin.

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.