Chemical Properties of 2E,4Z-Hexadiene, adduct with 4-methyl-1,2,4-triazolin-3,5-dione

InChI

InChI=1S/C9H13N3O2/c1-6-4-5-7(2)12-9(14)10(3)8(13)11(6)12/h4-7H,1-3H3/t6-,7-/m1/s1

InChI Key

MJBCSCMWBFGHCJ-RNFRBKRXSA-N

Formula

C9H13N3O2

SMILES

CC1C=CC(C)n2c(=O)n(C)c(=O)n21

Molecular Weight¹

195.22

Other Names

• 2E,4Z-Hexadiene + MTAD adduct

• 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	0.5388		Relay (1.0) Calculated Property
ΔfG°	154.97	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-259.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	79.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-1.13		Relay (1.0) Calculated Property
logPoct/wat	0.040		Crippen Calculated Property
McVol	144.730	ml/mol	McGowan Calculated Property
Pc	3080.32	kPa	Relay (1.0-beta) Calculated Property
Inp	[1580.00; 1580.00]
Inp	1580.00		NIST
Inp	1580.00		NIST
Tboil	564.41	K	Relay (1.0) Calculated Property
Tc	794.51	K	Relay (1.0) Calculated Property
Tfus	453.58	K	Relay (1.0) Calculated Property
Vc	0.567	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2E,4Z-Hexadiene, adduct with 4-methyl-1,2,4-triazolin-3,5-dione.

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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