Chemical Properties of 1-(8-Bromo-2,3,6,7-tetrahydrodibenzo[1,2-b; 4,5-b']difuran-4-yl-2-aminoethane, TFA

InChI

InChI=1S/C14H13BrF3NO3/c15-10-9-3-6-21-11(9)7(8-2-5-22-12(8)10)1-4-19-13(20)14(16,17)18/h1-6H2,(H,19,20)

InChI Key

LHOPHBFOOLNLLJ-UHFFFAOYSA-N

Formula

C14H13BrF3NO3

SMILES

OC(=NCCc1c2c(c(Br)c3c1OCC3)OCC2)C(F)(F)F

Molecular Weight¹

380.16

• 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	0.8671		Relay (... Calculated Property
ΔfG°	-689.80	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-953.05	kJ/mol	Relay (... Calculated Property
ΔvapH°	114.69	kJ/mol	Relay (... Calculated Property
IE	8.35	eV	Relay (... Calculated Property
log10WS	-5.02		Relay (... Calculated Property
logPoct/wat	3.380		Crippen Calculated Property
McVol	208.740	ml/mol	McGowan Calculated Property
Pc	2372.59	kPa	Joback Calculated Property
Inp	[2257.00; 2309.00]
Inp	2257.00		NIST
Inp	2309.00		NIST
Inp	2257.00		NIST
Tboil	660.95	K	Relay (... Calculated Property
Tc	884.73	K	Relay (... Calculated Property
Tfus	454.36	K	Relay (... Calculated Property
Vc	0.784	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1-(8-Bromo-2,3,6,7-tetrahydrodibenzo[1,2-b; 4,5-b']difuran-4-yl-2-aminoethane, 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
• Joback Method
• McGowan Method
• NIST Webbook

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