Chemical Properties of Senecivernine (CAS 72755-25-0)

InChI

InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19-,21-/m1/s1

InChI Key

YLFSVIMMRPNPFK-BJRXWDRESA-N

Formula

C26H21F6NO5

SMILES

CC1(C)C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

Molecular Weight¹

541.44

CAS

72755-25-0

• 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).
• 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°	53.01	kJ/mol	Joback Calculated Property
log10WS	-7.89		Relay (1.0) Calculated Property
logPoct/wat	6.452		Crippen Calculated Property
McVol	347.270	ml/mol	McGowan Calculated Property
Inp	[2285.00; 2331.00]
Inp	2299.00		NIST
Inp	2285.00		NIST
Inp	2331.00		NIST
Inp	2330.00		NIST
Inp	2303.00		NIST
Inp	2330.00		NIST
Inp	2299.00		NIST
Inp	2330.00		NIST
Tfus	381.80	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 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	[503.33; 1148.04]	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			-9.92400e+01
Coefficient B			2.76254e+00
Coefficient C			-2.22896e-03
Coefficient D			7.13700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	503.33	J/mol×K	273.00	Calculated Property
Cp,gas	630.71	J/mol×K	353.78	Calculated Property
Cp,gas	738.89	J/mol×K	434.56	Calculated Property
Cp,gas	830.12	J/mol×K	515.33	Calculated Property
Cp,gas	906.66	J/mol×K	596.11	Calculated Property
Cp,gas	970.77	J/mol×K	676.89	Calculated Property
Cp,gas	1024.71	J/mol×K	757.67	Calculated Property
Cp,gas	1070.73	J/mol×K	838.44	Calculated Property
Cp,gas	1111.09	J/mol×K	919.22	Calculated Property
Cp,gas	1148.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Senecivernine.

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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