Chemical Properties of isopropyl thiobutyrate

InChI

InChI=1S/C7H14OS/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3

InChI Key

QWILNQBBMPJVDW-UHFFFAOYSA-N

Formula

C7H14OS

SMILES

CCCC(=O)SC(C)C

Molecular Weight¹

146.25

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-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	-307.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.09	kJ/mol	Joback Calculated Property
ΔvapH°	47.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-2.47		Relay (1.0) Calculated Property
logPoct/wat	2.455		Crippen Calculated Property
McVol	127.410	ml/mol	McGowan Calculated Property
Inp	[976.00; 976.00]
Inp	976.00		NIST
Inp	976.00		NIST
Inp	976.00		NIST
Tboil	420.57	K	Relay (1.0) Calculated Property
Tc	618.34	K	Relay (1.0) Calculated Property
Tfus	228.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[175.09; 396.61]	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			2.18020e+01
Coefficient B			6.41150e-01
Coefficient C			-3.01300e-04
Coefficient D			3.49600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.09	J/mol×K	273.00	Calculated Property
Cp,gas	212.46	J/mol×K	353.78	Calculated Property
Cp,gas	246.39	J/mol×K	434.56	Calculated Property
Cp,gas	276.98	J/mol×K	515.33	Calculated Property
Cp,gas	304.34	J/mol×K	596.11	Calculated Property
Cp,gas	328.58	J/mol×K	676.89	Calculated Property
Cp,gas	349.82	J/mol×K	757.67	Calculated Property
Cp,gas	368.17	J/mol×K	838.44	Calculated Property
Cp,gas	383.73	J/mol×K	919.22	Calculated Property
Cp,gas	396.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to isopropyl thiobutyrate.

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.