Chemical Properties of 1-cyano-3,4-epithiobutane (CAS 54096-45-6)

InChI

InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2

InChI Key

ZAGXORSINWAUSP-UHFFFAOYSA-N

Formula

C5H7NS

SMILES

N#CCCC1CS1

Molecular Weight¹

113.18

CAS

54096-45-6

Other Names

• 3,4-Epoxythiobutyl cyanide

• 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).
• 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
ΔfG°	225.01	kJ/mol	Joback Calculated Property
ΔfH°gas	136.41	kJ/mol	Joback Calculated Property
ΔfusH°	12.00	kJ/mol	Joback Calculated Property
ΔvapH°	42.93	kJ/mol	Joback Calculated Property
log10WS	-1.67		Crippen Calculated Property
logPoct/wat	1.406		Crippen Calculated Property
McVol	88.180	ml/mol	McGowan Calculated Property
Pc	3911.14	kPa	Joback Calculated Property
Inp	[1075.00; 1124.00]
Inp	1124.00		NIST
Inp	1122.50		NIST
Inp	1075.00		NIST
Inp	1086.00		NIST
Inp	1086.00		NIST
Inp	1122.50		NIST
Tboil	470.45	K	Joback Calculated Property
Tc	692.69	K	Joback Calculated Property
Tfus	312.49	K	Joback Calculated Property
Vc	0.344	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.95; 218.97]	J/mol×K	[470.45; 692.69]
Cp,gas	173.95	J/mol×K	470.45	Joback Calculated Property
Cp,gas	182.86	J/mol×K	507.49	Joback Calculated Property
Cp,gas	191.15	J/mol×K	544.53	Joback Calculated Property
Cp,gas	198.86	J/mol×K	581.57	Joback Calculated Property
Cp,gas	206.03	J/mol×K	618.61	Joback Calculated Property
Cp,gas	212.72	J/mol×K	655.65	Joback Calculated Property
Cp,gas	218.97	J/mol×K	692.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-cyano-3,4-epithiobutane.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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