Chemical Properties of Butane, 1-(ethylthio)- (CAS 638-46-0)

InChI

InChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3

InChI Key

XJIRSLHMKBUGMR-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CCCCSCC

Molecular Weight¹

118.24

CAS

638-46-0

Other Names

• 1-(Ethylthio)butane
• 3-Thiaheptane
• Butyl ethyl sulfide
• Ethyl butyl sulfide
• Ethyl butyl sulphide
• Ethyl n-butyl sulfide
• Sulfide, butyl ethyl
• n-Butylethylsulfide

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2963		Relay (1.0) Calculated Property
ΔcH°liquid	-4791.80 ± 1.90	kJ/mol	NIST
ΔfG°	32.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-127.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-172.00 ± 2.00	kJ/mol	NIST
ΔfusH°	15.43	kJ/mol	Joback Calculated Property
ΔvapH°	[44.50; 45.00]	kJ/mol
ΔvapH°	44.50	kJ/mol	NIST
ΔvapH°	44.90	kJ/mol	NIST
ΔvapH°	44.60 ± 0.80	kJ/mol	NIST
ΔvapH°	45.00 ± 1.00	kJ/mol	NIST
ΔvapH°	45.00	kJ/mol	NIST
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-2.74		Relay (1.0) Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3166.83	kPa	Joback Calculated Property
Inp	[892.00; 906.00]
Inp	893.00		NIST
Inp	893.00		NIST
Inp	893.00		NIST
Inp	896.00		NIST
Inp	901.00		NIST
Inp	Outlier 906.00		NIST
Inp	892.00		NIST
Inp	893.00		NIST
I	[1090.00; 1113.00]
I	1090.00		NIST
I	1096.10		NIST
I	1091.10		NIST
I	Outlier 1113.00		NIST
I	1090.00		NIST
I	1096.10		NIST
Tboil	[417.00; 417.60]	K
Tboil	417.40	K	NIST
Tboil	417.00	K	NIST
Tboil	417.60 ± 0.40	K	NIST
Tc	605.38	K	Relay (1.0) Calculated Property
Tfus	178.02 ± 0.10	K	NIST
Vc	0.419	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[12.39; 12.39]	kJ/mol	[178.10; 178.10]
ΔfusH	12.39	kJ/mol	178.10	NIST
ΔfusH	12.39	kJ/mol	178.10	NIST
ΔvapH	[40.70; 43.70]	kJ/mol	[332.00; 389.00]
ΔvapH	43.50	kJ/mol	332.00	NIST
ΔvapH	43.70	kJ/mol	379.50	NIST
ΔvapH	40.70	kJ/mol	389.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.27; 355.46]	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			1.70340e+01
Coefficient B			5.68230e-01
Coefficient C			-2.62400e-04
Coefficient D			3.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.27	J/mol×K	273.00	Calculated Property
Cp,gas	186.66	J/mol×K	353.78	Calculated Property
Cp,gas	217.09	J/mol×K	434.56	Calculated Property
Cp,gas	244.64	J/mol×K	515.33	Calculated Property
Cp,gas	269.42	J/mol×K	596.11	Calculated Property
Cp,gas	291.55	J/mol×K	676.89	Calculated Property
Cp,gas	311.11	J/mol×K	757.67	Calculated Property
Cp,gas	328.21	J/mol×K	838.44	Calculated Property
Cp,gas	342.96	J/mol×K	919.22	Calculated Property
Cp,gas	355.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[309.93; 443.71]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48028e+01
Coefficient B			-3.66853e+03
Coefficient C			-5.71900e+01
Temperature range, min.			309.93
Temperature range, max.			443.71
Pvap	1.33	kPa	309.93	Calculated Property
Pvap	2.99	kPa	324.79	Calculated Property
Pvap	6.14	kPa	339.66	Calculated Property
Pvap	11.76	kPa	354.52	Calculated Property
Pvap	21.16	kPa	369.39	Calculated Property
Pvap	36.09	kPa	384.25	Calculated Property
Pvap	58.78	kPa	399.12	Calculated Property
Pvap	91.90	kPa	413.98	Calculated Property
Pvap	138.65	kPa	428.85	Calculated Property
Pvap	202.67	kPa	443.71	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-(ethylthio)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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