Chemical Properties of Histidine, MTH-TMS

InChI

InChI=1S/C14H26N4OSSi2/c1-17-13(19-22(5,6)7)12(16-14(17)20)8-11-9-18(10-15-11)21(2,3)4/h9-10H,8H2,1-7H3,(H,16,20)

InChI Key

MWWQIGFREQFWDG-UHFFFAOYSA-N

Formula

C14H26N4OSSi2

SMILES

Cn1c(O[Si](C)(C)C)c(Cc2cn([Si](C)(C)C)cn2)[nH]c1=S

Molecular Weight¹

354.62

• 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.
• 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	0.7216		Relay (1.0) Calculated Property
ΔfG°	285.09	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-261.40	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.12	kJ/mol	Relay (1.0) Calculated Property
IE	7.78	eV	Relay (1.0) Calculated Property
log10WS	-3.47		Relay (1.0) Calculated Property
logPoct/wat	3.285		Crippen Calculated Property
Pc	1133.36	kPa	Relay (1.0-beta) Calculated Property
Inp	[2298.00; 2298.00]
Inp	2298.00		NIST
Inp	2298.00		NIST
Tboil	632.91	K	Relay (1.0) Calculated Property
Tc	921.89	K	Relay (1.0) Calculated Property
Tfus	401.04	K	Relay (1.0) Calculated Property
Vc	1.067	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Histidine, MTH-TMS.

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
• NIST Webbook

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