Chemical Properties of 1-(8-Bromo-dibenzo[1,2-b; 4,5-b']difuran-4-yl-2-aminopropane, TFA

InChI

InChI=1S/C15H11BrF3NO3/c1-7(20-14(21)15(17,18)19)6-10-8-2-4-23-13(8)11(16)9-3-5-22-12(9)10/h2-5,7H,6H2,1H3,(H,20,21)

InChI Key

PKXOSBKRNHIARG-UHFFFAOYSA-N

Formula

C15H11BrF3NO3

SMILES

CC(Cc1c2ccoc2c(Br)c2ccoc12)N=C(O)C(F)(F)F

Molecular Weight¹

390.15

• 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	0.8013		Relay (... Calculated Property
ΔfG°	-574.96	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-849.08	kJ/mol	Relay (... Calculated Property
ΔvapH°	121.46	kJ/mol	Relay (... Calculated Property
IE	8.32	eV	Relay (... Calculated Property
log10WS	-4.74		Relay (... Calculated Property
logPoct/wat	5.391		Crippen Calculated Property
McVol	214.230	ml/mol	McGowan Calculated Property
Pc	1860.39	kPa	Relay (... Calculated Property ⚠️
Inp	[2127.00; 2156.00]
Inp	2127.00		NIST
Inp	2156.00		NIST
Tboil	681.08	K	Relay (... Calculated Property
Tc	909.30	K	Relay (... Calculated Property
Tfus	438.40	K	Relay (... Calculated Property
Vc	0.792	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1-(8-Bromo-dibenzo[1,2-b; 4,5-b']difuran-4-yl-2-aminopropane, TFA.

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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