Chemical Properties of 2-Butanethiol, 2,3-dimethyl- (CAS 1639-01-6)

InChI

InChI=1S/C6H14S/c1-5(2)6(3,4)7/h5,7H,1-4H3

InChI Key

CRJLQECEGNIMNG-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CC(C)C(C)(C)S

Molecular Weight¹

118.24

CAS

1639-01-6

Other Names

• 2,3-Dimethyl-2-butanethiol

• 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_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.
• 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	0.3217		Relay (1.0) Calculated Property
ΔcH°liquid	-4777.04 ± 0.67	kJ/mol	NIST
ΔfG°	29.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-147.90 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-187.20 ± 1.00	kJ/mol	NIST
ΔfusH°	4.40	kJ/mol	Joback Calculated Property
ΔvapH°	[39.30; 39.30]	kJ/mol
ΔvapH°	39.30 ± 0.20	kJ/mol	NIST
ΔvapH°	39.30	kJ/mol	NIST
ΔvapH°	39.30 ± 0.10	kJ/mol	NIST
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	2.351		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3448.03	kPa	Joback Calculated Property
Inp	801.00		NIST
Tboil	384.31	K	Relay (1.0) Calculated Property
Tc	590.07	K	Relay (1.0) Calculated Property
Tfus	229.51	K	Relay (1.0) Calculated Property
Vc	0.385	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[206.45; 276.28]	J/mol×K	[395.87; 602.65]
Cp,gas	206.45	J/mol×K	395.87	Joback Calculated Property
Cp,gas	219.89	J/mol×K	430.33	Joback Calculated Property
Cp,gas	232.57	J/mol×K	464.80	Joback Calculated Property
Cp,gas	244.51	J/mol×K	499.26	Joback Calculated Property
Cp,gas	255.75	J/mol×K	533.72	Joback Calculated Property
Cp,gas	266.33	J/mol×K	568.18	Joback Calculated Property
Cp,gas	276.28	J/mol×K	602.65	Joback Calculated Property
ΔvapH	[37.40; 39.30]	kJ/mol	[301.50; 384.50]
ΔvapH	39.30	kJ/mol	301.50	NIST
ΔvapH	37.80	kJ/mol	379.50	NIST
ΔvapH	37.40	kJ/mol	384.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[312.65; 451.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45703e+01
Coefficient B			-3.65498e+03
Coefficient C			-5.67450e+01
Temperature range, min.			312.65
Temperature range, max.			451.50
Pvap	1.33	kPa	312.65	Calculated Property
Pvap	3.00	kPa	328.08	Calculated Property
Pvap	6.20	kPa	343.51	Calculated Property
Pvap	11.88	kPa	358.93	Calculated Property
Pvap	21.39	kPa	374.36	Calculated Property
Pvap	36.45	kPa	389.79	Calculated Property
Pvap	59.25	kPa	405.22	Calculated Property
Pvap	92.42	kPa	420.64	Calculated Property
Pvap	139.06	kPa	436.07	Calculated Property
Pvap	202.64	kPa	451.50	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanethiol, 2,3-dimethyl-.

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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