Chemical Properties of 2,4-Bis(hexylthio)but-2-enal

InChI

InChI=1S/C16H30OS2/c1-3-5-7-9-12-18-14-11-16(15-17)19-13-10-8-6-4-2/h11,15H,3-10,12-14H2,1-2H3/b16-11-

InChI Key

FVAYBXDMKZUFRV-WJDWOHSUSA-N

Formula

C16H30OS2

SMILES

CCCCCCSC/C=C(/C=O)SCCCCCC

Molecular Weight¹

302.55

• 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).
• P_c : Critical Pressure (kPa).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-298.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.64	kJ/mol	Joback Calculated Property
ΔvapH°	94.32	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.696		Crippen Calculated Property
McVol	266.270	ml/mol	McGowan Calculated Property
Pc	1491.89	kPa	Joback Calculated Property
Ip	[2877.00; 2877.00]
Ip	2877.00		NIST
Ip	2877.00		NIST
Tboil	622.93	K	Relay (1.0) Calculated Property
Tc	813.92	K	Relay (1.0) Calculated Property
Tfus	268.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[376.97; 857.89]	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			2.50710e+01
Coefficient B			1.50702e+00
Coefficient C			-8.45300e-04
Coefficient D			1.71100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	376.97	J/mol×K	273.00	Calculated Property
Cp,gas	460.00	J/mol×K	353.78	Calculated Property
Cp,gas	534.37	J/mol×K	434.56	Calculated Property
Cp,gas	600.62	J/mol×K	515.33	Calculated Property
Cp,gas	659.29	J/mol×K	596.11	Calculated Property
Cp,gas	710.92	J/mol×K	676.89	Calculated Property
Cp,gas	756.06	J/mol×K	757.67	Calculated Property
Cp,gas	795.24	J/mol×K	838.44	Calculated Property
Cp,gas	829.00	J/mol×K	919.22	Calculated Property
Cp,gas	857.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Bis(hexylthio)but-2-enal.

Sources

• Cheméo Relay (1.0)
• 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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