Chemical Properties of Pyrrolidino[1,2-e]-4H-1,3,5-dithiolane, 2-butyl-4-methyl

InChI

InChI=1S/C11H21NS2/c1-3-4-7-11-13-9(2)12-8-5-6-10(12)14-11/h9-11H,3-8H2,1-2H3

InChI Key

NCUIAOPINFJUBZ-UHFFFAOYSA-N

Formula

C11H21NS2

SMILES

CCCCC1SC(C)N2CCCC2S1

Molecular Weight¹

231.42

• 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	0.3945		Relay (... Calculated Property
ΔfG°	130.54	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-125.80	kJ/mol	Relay (... Calculated Property
ΔvapH°	79.46	kJ/mol	Relay (... Calculated Property
IE	7.78	eV	Relay (... Calculated Property
log10WS	-3.15		Relay (... Calculated Property
logPoct/wat	3.751		Crippen Calculated Property
McVol	186.810	ml/mol	McGowan Calculated Property
Pc	2130.62	kPa	Relay (... Calculated Property ⚠️
Inp	[1723.00; 1723.00]
Inp	1723.00		NIST
Inp	1723.00		NIST
Tboil	564.67	K	Relay (... Calculated Property
Tc	797.53	K	Relay (... Calculated Property
Tfus	350.30	K	Relay (... Calculated Property
Vc	0.656	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrrolidino[1,2-e]-4H-1,3,5-dithiolane, 2-butyl-4-methyl.

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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