Chemical Properties of Merresectine A

InChI

InChI=1S/C15H19NO3/c1-18-13-4-2-3-10(7-13)15(17)19-14-8-11-5-6-12(9-14)16-11/h2-4,7,11-12,14,16H,5-6,8-9H2,1H3/t11-,12+,14+

InChI Key

GWVGSKHNJYDCEQ-IMRBUKKESA-N

Formula

C15H19NO3

SMILES

COc1cccc(C(=O)OC2CC3CCC(C2)N3)c1

Molecular Weight¹

261.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[263.43; 699.15]	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			-6.73100e+01
Coefficient B			1.41512e+00
Coefficient C			-7.82360e-04
Coefficient D			1.33700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.43	J/mol×K	273.00	Calculated Property
Cp,gas	341.33	J/mol×K	353.78	Calculated Property
Cp,gas	410.87	J/mol×K	434.56	Calculated Property
Cp,gas	472.48	J/mol×K	515.33	Calculated Property
Cp,gas	526.57	J/mol×K	596.11	Calculated Property
Cp,gas	573.57	J/mol×K	676.89	Calculated Property
Cp,gas	613.91	J/mol×K	757.67	Calculated Property
Cp,gas	648.00	J/mol×K	838.44	Calculated Property
Cp,gas	676.28	J/mol×K	919.22	Calculated Property
Cp,gas	699.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Merresectine A.

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.