Chemical Properties of Pyriminobac-methyl (E)

InChI

InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+

InChI Key

USSIUIGPBLPCDF-KEBDBYFISA-N

Formula

C17H19N3O6

SMILES

CON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC

Molecular Weight¹

361.35

• 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	0.9650		Relay (1.0) Calculated Property
ΔfG°	-108.37	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-621.59	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.24	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	2.443		Crippen Calculated Property
McVol	259.430	ml/mol	McGowan Calculated Property
Pc	1713.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[2350.00; 2350.00]
Inp	2350.00		NIST
Inp	2350.00		NIST
Tboil	649.02	K	Relay (1.0) Calculated Property
Tc	934.09	K	Relay (1.0) Calculated Property
Tfus	387.59	K	Relay (1.0) Calculated Property
Vc	0.965	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pyriminobac-methyl (E).

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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