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

InChI

InChI=1S/C16H17BrF3NO3/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/h8H,3-7H2,1-2H3

InChI Key

UBHPWSSCACYUJZ-UHFFFAOYSA-N

Formula

C16H17BrF3NO3

SMILES

CC(Cc1c2c(c(Br)c3c1OCC3)OCC2)N(C)C(=O)C(F)(F)F

Molecular Weight¹

408.21

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.7247		Relay (... Calculated Property
ΔfG°	-475.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-998.64	kJ/mol	Relay (... Calculated Property
ΔfusH°	47.59	kJ/mol	Joback Calculated Property
ΔvapH°	98.06	kJ/mol	Relay (... Calculated Property
IE	8.13	eV	Relay (... Calculated Property
log10WS	-4.41		Relay (... Calculated Property
logPoct/wat	3.271		Crippen Calculated Property
McVol	236.920	ml/mol	McGowan Calculated Property
Pc	2127.56	kPa	Joback Calculated Property
Inp	[2336.00; 2380.00]
Inp	2336.00		NIST
Inp	2380.00		NIST
Inp	2336.00		NIST
Tboil	639.97	K	Relay (... Calculated Property
Tc	869.50	K	Relay (... Calculated Property
Tfus	369.29	K	Relay (... Calculated Property
Vc	0.896	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[698.85; 766.98]	J/mol×K	[820.39; 1039.19]
Cp,gas	698.85	J/mol×K	820.39	Joback Calculated Property
Cp,gas	711.42	J/mol×K	856.86	Joback Calculated Property
Cp,gas	723.32	J/mol×K	893.32	Joback Calculated Property
Cp,gas	734.69	J/mol×K	929.79	Joback Calculated Property
Cp,gas	745.67	J/mol×K	966.26	Joback Calculated Property
Cp,gas	756.39	J/mol×K	1002.73	Joback Calculated Property
Cp,gas	766.98	J/mol×K	1039.19	Joback 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-aminopropane, N-methyl, TFA.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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