Chemical Properties of azadirachtin

InChI

InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1

InChI Key

FTNJWQUOZFUQQJ-NDAWSKJSSA-N

Formula

C35H44O16

SMILES

CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O

Molecular Weight¹

720.72

Other Names

• dimethyl (2aR,2a1R,3S,4S,4aR,5S,7aS,8S,10R,10aS)-10-acetoxy-3,5-dihydroxy-4-((1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[2,3-e]oxepin-1a(2H)-yl)-4-methyl-8-(((E)-2-methylbut-2-enoyl)oxy)octahydro-1H,7H-naphtho[1,8-bc:4,4a-c']difuran-5,10a(8H)-dicarboxylate

• 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	[705.70; 1896.73]	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			-5.50630e+02
Coefficient B			6.17034e+00
Coefficient C			-6.50428e-03
Coefficient D			2.78130e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	705.70	J/mol×K	273.00	Calculated Property
Cp,gas	941.38	J/mol×K	353.78	Calculated Property
Cp,gas	1130.70	J/mol×K	434.56	Calculated Property
Cp,gas	1282.46	J/mol×K	515.33	Calculated Property
Cp,gas	1405.45	J/mol×K	596.11	Calculated Property
Cp,gas	1508.46	J/mol×K	676.89	Calculated Property
Cp,gas	1600.30	J/mol×K	757.67	Calculated Property
Cp,gas	1689.77	J/mol×K	838.44	Calculated Property
Cp,gas	1785.64	J/mol×K	919.22	Calculated Property
Cp,gas	1896.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to azadirachtin.

Mixtures

• Carbon dioxide + azadirachtin

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
• Crippen Method
• Solubility of Azadirachtin in Supercritical Carbon Dioxide at Several Temperatures
• Joback 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.
These property values are available through the Cheméo API. A free account gives you an access key.