Chemical Properties of Histamine, iso-BOC

InChI

InChI=1S/C15H25N3O4/c1-11(2)8-21-14(19)16-6-5-13-7-18(10-17-13)15(20)22-9-12(3)4/h7,10-12H,5-6,8-9H2,1-4H3,(H,16,19)

InChI Key

AUGRFJQUKDWQCT-UHFFFAOYSA-N

Formula

C15H25N3O4

SMILES

CC(C)COC(=O)NCCc1cn(C(=O)OCC(C)C)cn1

Molecular Weight¹

311.38

• 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	0.9316		Relay (1.0) Calculated Property
ΔfG°	-156.98	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-803.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-3.39		Relay (1.0) Calculated Property
logPoct/wat	2.449		Crippen Calculated Property
McVol	247.570	ml/mol	McGowan Calculated Property
Pc	1560.24	kPa	Relay (1.0-beta) Calculated Property
Inp	[2288.00; 2288.00]
Inp	2288.00		NIST
Inp	2288.00		NIST
Tboil	627.16	K	Relay (1.0) Calculated Property
Tc	854.85	K	Relay (1.0) Calculated Property
Tfus	335.60	K	Relay (1.0) Calculated Property
Vc	0.939	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Histamine, iso-BOC.

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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