Chemical Properties of allyl thiopropanal

InChI

InChI=1S/C6H10OS/c1-2-5-8-6-3-4-7/h2,4H,1,3,5-6H2

InChI Key

AXZSEPBLUIEYQI-UHFFFAOYSA-N

Formula

C6H10OS

SMILES

C=CCSCCC=O

Molecular Weight¹

130.21

Other Names

• 3-(allylthio)propanal

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : 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	-114.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.43	kJ/mol	Joback Calculated Property
ΔvapH°	58.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.91	eV	Relay (1.0) Calculated Property
logPoct/wat	1.495		Crippen Calculated Property
McVol	109.020	ml/mol	McGowan Calculated Property
Inp	[1042.00; 1042.00]
Inp	1042.00		NIST
Inp	1042.00		NIST
Ip	[1644.00; 1646.00]
Ip	1646.00		NIST
Ip	1644.00		NIST
Ip	1646.00		NIST
Tboil	463.30	K	Relay (1.0) Calculated Property
Tfus	217.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[148.37; 317.73]	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			2.54430e+01
Coefficient B			5.22690e-01
Coefficient C			-2.78300e-04
Coefficient D			4.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.37	J/mol×K	273.00	Calculated Property
Cp,gas	177.65	J/mol×K	353.78	Calculated Property
Cp,gas	203.96	J/mol×K	434.56	Calculated Property
Cp,gas	227.45	J/mol×K	515.33	Calculated Property
Cp,gas	248.28	J/mol×K	596.11	Calculated Property
Cp,gas	266.59	J/mol×K	676.89	Calculated Property
Cp,gas	282.54	J/mol×K	757.67	Calculated Property
Cp,gas	296.28	J/mol×K	838.44	Calculated Property
Cp,gas	307.96	J/mol×K	919.22	Calculated Property
Cp,gas	317.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to allyl thiopropanal.

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

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