Chemical Properties of (allylthio)acetaldehyde

InChI

InChI=1S/C5H8OS/c1-2-4-7-5-3-6/h2-3H,1,4-5H2

InChI Key

UDPDMDAUIWISCF-UHFFFAOYSA-N

Formula

C5H8OS

SMILES

C=CCSCC=O

Molecular Weight¹

116.18

Other Names

• 2-[Allylthio]ethanal

• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-88.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.84	kJ/mol	Joback Calculated Property
ΔvapH°	51.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
logPoct/wat	1.105		Crippen Calculated Property
McVol	94.930	ml/mol	McGowan Calculated Property
Inp	[897.00; 901.00]
Inp	901.00		NIST
Inp	901.00		NIST
Inp	897.00		NIST
I	[1495.00; 1495.00]
I	1495.00		NIST
I	1495.00		NIST
Tboil	447.45	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[127.16; 266.14]	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			2.63520e+01
Coefficient B			4.27690e-01
Coefficient C			-2.23900e-04
Coefficient D			3.60000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	127.16	J/mol×K	273.00	Calculated Property
Cp,gas	151.23	J/mol×K	353.78	Calculated Property
Cp,gas	172.88	J/mol×K	434.56	Calculated Property
Cp,gas	192.22	J/mol×K	515.33	Calculated Property
Cp,gas	209.37	J/mol×K	596.11	Calculated Property
Cp,gas	224.43	J/mol×K	676.89	Calculated Property
Cp,gas	237.52	J/mol×K	757.67	Calculated Property
Cp,gas	248.77	J/mol×K	838.44	Calculated Property
Cp,gas	258.27	J/mol×K	919.22	Calculated Property
Cp,gas	266.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (allylthio)acetaldehyde.

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.
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