Chemical Properties of Hexahydro-3,3,5-trimethyl-2-p-tolyl-1,4,2-diazaphosphorine-2-oxide

InChI

InChI=1S/C13H21N2OP/c1-10-5-7-12(8-6-10)17(16)13(3,4)15-11(2)9-14-17/h5-8,11,15H,9H2,1-4H3,(H,14,16)

InChI Key

FARMSTZLWUOGFG-UHFFFAOYSA-N

Formula

C13H21N2OP

SMILES

Cc1ccc(P2(=O)NCC(C)NC2(C)C)cc1

Molecular Weight¹

252.29

• 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	0.5021		Relay (... Calculated Property
ΔfG°	134.43	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-142.93	kJ/mol	Relay (... Calculated Property
ΔvapH°	93.41	kJ/mol	Relay (... Calculated Property
IE	7.98	eV	Relay (... Calculated Property
log10WS	-2.10		Relay (... Calculated Property
logPoct/wat	2.216		Crippen Calculated Property
McVol	205.700	ml/mol	McGowan Calculated Property
Pc	2013.83	kPa	Relay (... Calculated Property ⚠️
Inp	[2178.00; 2178.00]
Inp	2178.00		NIST
Inp	2178.00		NIST
Tboil	628.64	K	Relay (... Calculated Property
Tc	847.39	K	Relay (... Calculated Property
Tfus	400.28	K	Relay (... Calculated Property
Vc	0.722	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Hexahydro-3,3,5-trimethyl-2-p-tolyl-1,4,2-diazaphosphorine-2-oxide.

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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