Chemical Properties of 2-thiapentanal

InChI

InChI=1S/C4H8OS/c1-2-3-6-4-5/h4H,2-3H2,1H3

InChI Key

AIDJKHXHGBQDPE-UHFFFAOYSA-N

Formula

C4H8OS

SMILES

CCCSC=O

Molecular Weight¹

104.17

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-210.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.53	kJ/mol	Joback Calculated Property
ΔvapH°	41.85	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.320		Crippen Calculated Property
McVol	85.140	ml/mol	McGowan Calculated Property
Inp	[870.00; 870.00]
Inp	870.00		NIST
Inp	870.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[115.75; 243.06]	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			3.02520e+01
Coefficient B			3.52710e-01
Coefficient C			-1.46600e-04
Coefficient D			6.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	115.75	J/mol×K	273.00	Calculated Property
Cp,gas	136.98	J/mol×K	353.78	Calculated Property
Cp,gas	156.39	J/mol×K	434.56	Calculated Property
Cp,gas	174.00	J/mol×K	515.33	Calculated Property
Cp,gas	189.83	J/mol×K	596.11	Calculated Property
Cp,gas	203.91	J/mol×K	676.89	Calculated Property
Cp,gas	216.25	J/mol×K	757.67	Calculated Property
Cp,gas	226.87	J/mol×K	838.44	Calculated Property
Cp,gas	235.80	J/mol×K	919.22	Calculated Property
Cp,gas	243.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-thiapentanal.

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.
These property values are available through the Cheméo API. A free account gives you an access key.