Chemical Properties of 2-Thiiranebutanenitrile (CAS 58130-94-2)

InChI

InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2

InChI Key

GWYOVZVXBRVBBE-UHFFFAOYSA-N

Formula

C6H9NS

SMILES

N#CCCCC1CS1

Molecular Weight¹

127.21

CAS

58130-94-2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	96.75	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.59	kJ/mol	Joback Calculated Property
ΔvapH°	67.14	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.796		Crippen Calculated Property
McVol	102.270	ml/mol	McGowan Calculated Property
Inp	[1249.50; 1249.50]
Inp	1249.50		NIST
Inp	1249.50		NIST
Tboil	526.12	K	Relay (1.0) Calculated Property
Tfus	236.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.24; 311.42]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.39870e+01
Coefficient B			6.73910e-01
Coefficient C			-5.10500e-04
Coefficient D			1.62000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.24	J/mol×K	273.00	Calculated Property
Cp,gas	167.71	J/mol×K	353.78	Calculated Property
Cp,gas	195.76	J/mol×K	434.56	Calculated Property
Cp,gas	219.90	J/mol×K	515.33	Calculated Property
Cp,gas	240.65	J/mol×K	596.11	Calculated Property
Cp,gas	258.52	J/mol×K	676.89	Calculated Property
Cp,gas	274.02	J/mol×K	757.67	Calculated Property
Cp,gas	287.66	J/mol×K	838.44	Calculated Property
Cp,gas	299.96	J/mol×K	919.22	Calculated Property
Cp,gas	311.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Thiiranebutanenitrile.

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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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