Chemical Properties of 5,5-Dimethyl-2-phenoxy-1,3,2-dioxaphosphorinane, 2-sulfide (CAS 31951-84-5)

InChI

InChI=1S/C11H15O3PS/c1-11(2)8-12-15(16,13-9-11)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

InChI Key

SLZVGNLFRUYWPW-UHFFFAOYSA-N

Formula

C11H15O3PS

SMILES

CC1(C)COP(=S)(Oc2ccccc2)OC1

Molecular Weight¹

258.27

CAS

31951-84-5

Other Names

• 5,5-Dimethyl-2-phenoxy-1,3,2-dioxaphosphorinane 2-sulphide

• 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	0.4267		Relay (... Calculated Property
ΔfG°	-172.15	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-476.31	kJ/mol	Relay (... Calculated Property
ΔvapH°	85.69	kJ/mol	Relay (... Calculated Property
IE	[8.30; 9.15]	eV
IE	8.30	eV	NIST
IE	9.15	eV	NIST
log10WS	-4.49		Relay (... Calculated Property
logPoct/wat	3.363		Crippen Calculated Property
McVol	185.650	ml/mol	McGowan Calculated Property
Pc	2225.74	kPa	Relay (... Calculated Property ⚠️
Tboil	608.29	K	Relay (... Calculated Property
Tc	819.32	K	Relay (... Calculated Property
Tfus	346.90	K	Relay (... Calculated Property
Vc	0.676	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 5,5-Dimethyl-2-phenoxy-1,3,2-dioxaphosphorinane, 2-sulfide.

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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