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

InChI

InChI=1S/C16H13BrF3NO3/c1-8(21(2)15(22)16(18,19)20)7-11-9-3-5-24-14(9)12(17)10-4-6-23-13(10)11/h3-6,8H,7H2,1-2H3

InChI Key

FJTMVPSFPRWJDV-UHFFFAOYSA-N

Formula

C16H13BrF3NO3

SMILES

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

Molecular Weight¹

404.18

• 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	0.6841		Relay (... Calculated Property
ΔfG°	-537.14	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-835.44	kJ/mol	Relay (... Calculated Property
ΔvapH°	105.01	kJ/mol	Relay (... Calculated Property
IE	8.32	eV	Relay (... Calculated Property
log10WS	-4.46		Relay (... Calculated Property
logPoct/wat	4.893		Crippen Calculated Property
McVol	228.320	ml/mol	McGowan Calculated Property
Pc	1497.77	kPa	Relay (... Calculated Property ⚠️
Inp	[2230.00; 2274.00]
Inp	2230.00		NIST
Inp	2274.00		NIST
Inp	2230.00		NIST
Tboil	664.34	K	Relay (... Calculated Property
Tc	897.98	K	Relay (... Calculated Property
Tfus	365.94	K	Relay (... Calculated Property
Vc	0.853	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, N-methyl, 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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