Chemical Properties of RTI 13

InChI

InChI=1S/C15H13F3N4O/c1-3-22-12-9(5-4-6-19-12)14(23)21-11-10(15(16,17)18)7-8(2)20-13(11)22/h4-7H,3H2,1-2H3,(H,21,23)

InChI Key

KDDQDUIBYASSFC-UHFFFAOYSA-N

Formula

C15H13F3N4O

SMILES

CCN1c2ncccc2C(=O)Nc2c(C(F)(F)F)cc(C)nc21

Molecular Weight¹

322.29

Other Names

• 11-ethyl-2-methyl-4-(trifluoromethyl)-5H-dipyrido[2,3-e:2',3'-f][1,4]diazepin-6-one

• 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).
• 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	0.7332		Relay (1.0) Calculated Property
ΔfG°	-315.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-592.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.74	kJ/mol	Relay (1.0) Calculated Property
IE	7.89	eV	Relay (1.0) Calculated Property
log10WS	[-4.21; -4.21]
log10WS	-4.21		Aq. Solubility Prediction
log10WS	-4.21		Estimated Solubility
logPoct/wat	3.528		Crippen Calculated Property
McVol	210.630	ml/mol	McGowan Calculated Property
Pc	2069.81	kPa	Relay (1.0-beta) Calculated Property
Tboil	660.11	K	Relay (1.0) Calculated Property
Tc	981.39	K	Relay (1.0) Calculated Property
Tfus	484.09	K	Relay (1.0) Calculated Property
Vc	0.769	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to RTI 13.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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