Chemical Properties of N-Isopropyl-N'-methyl-N,N'-bis(trifluoroacetyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

InChI

InChI=1S/C12H13F6N5O2S/c1-5(2)23(7(25)12(16,17)18)9-19-8(20-10(21-9)26-4)22(3)6(24)11(13,14)15/h5H,1-4H3

InChI Key

LSHSXPWJOJLWCD-UHFFFAOYSA-N

Formula

C12H13F6N5O2S

SMILES

CSc1nc(N(C)C(=O)C(F)(F)F)nc(N(C(=O)C(F)(F)F)C(C)C)n1

Molecular Weight¹

405.32

Other Names

• 1,3,5-Triazine-2,4-diamine, N-methyl-N'-(1-methylethyl)-N,N'-bis-trifluoroacetyl-6-(methylthio)-

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
ω	0.6890		Relay (... Calculated Property
ΔfG°	-798.79	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1460.45	kJ/mol	Relay (... Calculated Property
ΔvapH°	94.69	kJ/mol	Relay (... Calculated Property
IE	9.17	eV	Relay (... Calculated Property
log10WS	-4.40		Relay (... Calculated Property
logPoct/wat	2.422		Crippen Calculated Property
McVol	236.190	ml/mol	McGowan Calculated Property
Pc	1365.97	kPa	Relay (... Calculated Property ⚠️
Inp	[1727.00; 1727.00]
Inp	1727.00		NIST
Inp	1727.00		NIST
Tboil	535.76	K	Relay (... Calculated Property
Tc	793.07	K	Relay (... Calculated Property
Tfus	361.08	K	Relay (... Calculated Property
Vc	0.880	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to N-Isopropyl-N'-methyl-N,N'-bis(trifluoroacetyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine.

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
• McGowan Method
• NIST Webbook

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