Chemical Properties of 1,3,2-Diazaphosphorinane, 2-oxide, 2-phenoxy- (CAS 16456-52-3)

InChI

InChI=1S/C9H13N2O2P/c12-14(10-7-4-8-11-14)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)

InChI Key

KHPUYXBDFOPCRF-UHFFFAOYSA-N

Formula

C9H13N2O2P

SMILES

O=P1(Oc2ccccc2)NCCCN1

Molecular Weight¹

212.19

CAS

16456-52-3

• 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).
• 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	0.5625		Relay (... Calculated Property
ΔfG°	40.18	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-256.69	kJ/mol	Relay (... Calculated Property
ΔvapH°	90.97	kJ/mol	Relay (... Calculated Property
IE	[8.29; 9.43]	eV
IE	8.29	eV	NIST
IE	9.43	eV	NIST
log10WS	-1.10		Relay (... Calculated Property
logPoct/wat	1.756		Crippen Calculated Property
McVol	155.210	ml/mol	McGowan Calculated Property
Pc	2910.21	kPa	Relay (... Calculated Property ⚠️
Tboil	612.63	K	Relay (... Calculated Property
Tc	863.69	K	Relay (... Calculated Property
Tfus	390.35	K	Relay (... Calculated Property
Vc	0.563	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,3,2-Diazaphosphorinane, 2-oxide, 2-phenoxy-.

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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