Chemical Properties of N,N-Dimethyl-1,2,3-trithian-5-amine (CAS 31895-21-3)

InChI

InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3

InChI Key

DNVLJEWNNDHELH-UHFFFAOYSA-N

Formula

C5H11NS3

SMILES

CN(C)C1CSSSC1

Molecular Weight¹

181.34

CAS

31895-21-3

Other Names

• Thiocyclam
• 1,2,3-Trithian-5-amine, N,N-dimethyl-
• Evisekt
• Thiocyclam, methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.2700		Relay (1.0) Calculated Property
ΔfG°	246.03	kJ/mol	Joback Calculated Property
ΔfH°gas	87.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.53	kJ/mol	Joback Calculated Property
ΔvapH°	80.53	kJ/mol	Relay (1.0) Calculated Property
IE	7.82	eV	Relay (1.0) Calculated Property
log10WS	-0.60		Relay (1.0) Calculated Property
logPoct/wat	1.960		Crippen Calculated Property
McVol	129.480	ml/mol	McGowan Calculated Property
Pc	4368.40	kPa	Joback Calculated Property
Inp	[1468.00; 1522.00]
Inp	1468.00		NIST
Inp	1513.00		NIST
Inp	1522.00		NIST
Inp	1522.00		NIST
Inp	1468.00		NIST
Tboil	551.63	K	Relay (1.0) Calculated Property
Tc	783.25	K	Relay (1.0) Calculated Property
Tfus	377.75	K	Relay (1.0) Calculated Property
Vc	0.428	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[258.37; 333.58]	J/mol×K	[489.28; 744.48]
Cp,gas	258.37	J/mol×K	489.28	Joback Calculated Property
Cp,gas	273.47	J/mol×K	531.81	Joback Calculated Property
Cp,gas	287.46	J/mol×K	574.35	Joback Calculated Property
Cp,gas	300.42	J/mol×K	616.88	Joback Calculated Property
Cp,gas	312.38	J/mol×K	659.42	Joback Calculated Property
Cp,gas	323.42	J/mol×K	701.95	Joback Calculated Property
Cp,gas	333.58	J/mol×K	744.48	Joback Calculated Property

Similar Compounds

Find more compounds similar to N,N-Dimethyl-1,2,3-trithian-5-amine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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