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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-1104.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-1615.46	kJ/mol	Joback Calculated Property
ΔfusH°	49.84	kJ/mol	Joback Calculated Property
ΔvapH°	99.72	kJ/mol	Joback Calculated Property
log10WS	-7.44		Crippen Calculated Property
logPoct/wat	6.452		Crippen Calculated Property
McVol	347.270	ml/mol	McGowan Calculated Property
Pc	1059.64	kPa	Joback 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
Tboil	1119.78	K	Joback Calculated Property
Tc	1370.98	K	Joback Calculated Property
Tfus	686.34	K	Joback Calculated Property
Vc	1.375	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1203.87; 1350.04]	J/mol×K	[1119.78; 1370.98]
Cp,gas	1203.87	J/mol×K	1119.78	Joback Calculated Property
Cp,gas	1224.74	J/mol×K	1161.65	Joback Calculated Property
Cp,gas	1246.59	J/mol×K	1203.51	Joback Calculated Property
Cp,gas	1269.74	J/mol×K	1245.38	Joback Calculated Property
Cp,gas	1294.49	J/mol×K	1287.25	Joback Calculated Property
Cp,gas	1321.16	J/mol×K	1329.11	Joback Calculated Property
Cp,gas	1350.04	J/mol×K	1370.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to Senecivernine.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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