Chemical Properties of Methyldithiophosphonic acid, S,S-bis(2-diisopropylaminoethyl) ester (CAS 169493-13-4)

InChI

InChI=1S/C17H39N2OPS2/c1-14(2)18(15(3)4)10-12-22-21(9,20)23-13-11-19(16(5)6)17(7)8/h14-17H,10-13H2,1-9H3

InChI Key

JEWOHIVFHZQINT-UHFFFAOYSA-N

Formula

C17H39N2OPS2

SMILES

CC(C)N(CCSP(C)(=O)SCCN(C(C)C)C(C)C)C(C)C

Molecular Weight¹

382.61

CAS

169493-13-4

Other Names

• Methylthiophosphonic acid, S,S-bis-(2-diisopropylaminoethyl) ester

• 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	0.6187		Relay (... Calculated Property
ΔfG°	79.57	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-440.69	kJ/mol	Relay (... Calculated Property
ΔvapH°	90.04	kJ/mol	Relay (... Calculated Property
IE	7.56	eV	Relay (... Calculated Property
log10WS	-2.44		Relay (... Calculated Property
logPoct/wat	5.513		Crippen Calculated Property
McVol	329.380	ml/mol	McGowan Calculated Property
Pc	1393.64	kPa	Relay (... Calculated Property ⚠️
Inp	[2527.00; 2527.00]
Inp	2527.00		NIST
Inp	2527.00		NIST
Tboil	621.75	K	Relay (... Calculated Property
Tc	804.32	K	Relay (... Calculated Property
Tfus	288.92	K	Relay (... Calculated Property
Vc	1.162	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Methyldithiophosphonic acid, S,S-bis(2-diisopropylaminoethyl) ester.

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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