Chemical Properties of 2-[Isobutylthio]ethanal

InChI

InChI=1S/C6H12OS/c1-6(2)5-8-4-3-7/h3,6H,4-5H2,1-2H3

InChI Key

GAJKCQHEVMCMEJ-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CC(C)CSCC=O

Molecular Weight¹

132.22

• 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_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	-226.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.19	kJ/mol	Joback Calculated Property
ΔvapH°	52.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
logPoct/wat	1.575		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Ip	[1479.00; 1479.00]
Ip	1479.00		NIST
Ip	1479.00		NIST
Tboil	455.84	K	Relay (1.0) Calculated Property
Tfus	219.87	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	[157.87; 346.78]	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			2.67520e+01
Coefficient B			5.48630e-01
Coefficient C			-2.58600e-04
Coefficient D			3.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.87	J/mol×K	273.00	Calculated Property
Cp,gas	189.81	J/mol×K	353.78	Calculated Property
Cp,gas	218.79	J/mol×K	434.56	Calculated Property
Cp,gas	244.91	J/mol×K	515.33	Calculated Property
Cp,gas	268.26	J/mol×K	596.11	Calculated Property
Cp,gas	288.93	J/mol×K	676.89	Calculated Property
Cp,gas	307.03	J/mol×K	757.67	Calculated Property
Cp,gas	322.64	J/mol×K	838.44	Calculated Property
Cp,gas	335.86	J/mol×K	919.22	Calculated Property
Cp,gas	346.78	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-[Isobutylthio]ethanal.

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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