Chemical Properties of 1,3,2-Diazaphosphorinane, 2-sulfide, 2-phenoxy- (CAS 26387-47-3)

InChI

InChI=1S/C9H13N2OPS/c14-13(10-7-4-8-11-13)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,14)

InChI Key

CMJSRELZMBDESW-UHFFFAOYSA-N

Formula

C9H13N2OPS

SMILES

S=P1(Oc2ccccc2)NCCCN1

Molecular Weight¹

228.25

CAS

26387-47-3

• 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	0.4973		Relay (1.0) Calculated Property
ΔfG°	156.13	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-33.01	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.32	kJ/mol	Relay (1.0) Calculated Property
IE	[8.13; 8.85]	eV
IE	8.13	eV	NIST
IE	8.85	eV	NIST
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	1.873		Crippen Calculated Property
McVol	165.690	ml/mol	McGowan Calculated Property
Pc	2978.70	kPa	Relay (1.0-beta) Calculated Property
Tboil	619.99	K	Relay (1.0) Calculated Property
Tc	886.82	K	Relay (1.0) Calculated Property
Tfus	386.64	K	Relay (1.0) Calculated Property
Vc	0.572	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1,3,2-Diazaphosphorinane, 2-sulfide, 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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