Chemical Properties of Butane, 1-[(1-methylethyl)thio]-

InChI

InChI=1S/C7H16S/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3

InChI Key

QIAZGMDOMXLGBB-UHFFFAOYSA-N

Formula

C7H16S

SMILES

CCCCSC(C)C

Molecular Weight¹

132.27

Other Names

• Sulfide, butyl isopropyl
• Butyl isopropyl sulfide

• 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.
• 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	-156.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.49	kJ/mol	Joback Calculated Property
ΔvapH°	46.80	kJ/mol	Relay (1.0) Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
logPoct/wat	2.928		Crippen Calculated Property
McVol	125.840	ml/mol	McGowan Calculated Property
Inp	[936.00; 936.00]
Inp	936.00		NIST
Inp	936.00		NIST
Inp	936.00		NIST
Inp	936.00		NIST
Tboil	417.75 ± 0.30	K	NIST
Tfus	176.63	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	[174.17; 407.59]	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			1.44430e+01
Coefficient B			6.69150e-01
Coefficient C			-3.20000e-04
Coefficient D			4.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.17	J/mol×K	273.00	Calculated Property
Cp,gas	213.07	J/mol×K	353.78	Calculated Property
Cp,gas	248.41	J/mol×K	434.56	Calculated Property
Cp,gas	280.32	J/mol×K	515.33	Calculated Property
Cp,gas	308.94	J/mol×K	596.11	Calculated Property
Cp,gas	334.41	J/mol×K	676.89	Calculated Property
Cp,gas	356.87	J/mol×K	757.67	Calculated Property
Cp,gas	376.47	J/mol×K	838.44	Calculated Property
Cp,gas	393.33	J/mol×K	919.22	Calculated Property
Cp,gas	407.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-[(1-methylethyl)thio]-.

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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