Chemical Properties of Histamine, N'-heptafluorobutyryl-

InChI

InChI=1S/C9H8F7N3O/c10-7(11,8(12,13)9(14,15)16)6(20)18-2-1-5-3-17-4-19-5/h3-4H,1-2H2,(H,17,19)(H,18,20)

InChI Key

IOUCIDQNQUCCBI-UHFFFAOYSA-N

Formula

C9H8F7N3O

SMILES

O=C(NCCc1c[nH]cn1)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

307.17

• 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	0.6010		Relay (... Calculated Property
ΔfG°	-1267.02	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1556.91	kJ/mol	Relay (... Calculated Property
ΔvapH°	83.82	kJ/mol	Relay (... Calculated Property
IE	9.56	eV	Relay (... Calculated Property
log10WS	-2.95		Relay (... Calculated Property
logPoct/wat	1.419		Crippen Calculated Property
McVol	162.110	ml/mol	McGowan Calculated Property
Pc	2080.96	kPa	Relay (... Calculated Property ⚠️
Inp	[1654.00; 1654.00]
Inp	1654.00		NIST
Inp	1654.00		NIST
Tboil	523.51	K	Relay (... Calculated Property
Tc	711.79	K	Relay (... Calculated Property
Tfus	341.33	K	Relay (... Calculated Property
Vc	0.594	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Histamine, N'-heptafluorobutyryl-.

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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