Chemical Properties of 2-Propanethiol, 2-methyl- (CAS 75-66-1)

InChI

InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3

InChI Key

WMXCDAVJEZZYLT-UHFFFAOYSA-N

Formula

C4H10S

SMILES

CC(C)(C)S

Molecular Weight¹

90.19

CAS

75-66-1

Other Names

• 1,1-Dimethylethanethiol
• 2-Isobutanethiol
• 2-Methyl-2-propylthiol
• 2-methyl-2-propanethiol
• 2-methylpropane-2-thiol
• TERT-BUTYLTHIOL
• t-Butyl mercaptan
• tert-Butyl hydrosulfide
• tert-Butylmercaptan
• tert-C4H9SH
• tert-butanethiol
• tert-butyl mercaptan
• tertiary-Butyl mercaptan

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	816.40	kJ/mol	NIST
BasG	785.10	kJ/mol	NIST
ΔcH°liquid	-3465.00 ± 0.71	kJ/mol	NIST
ΔfH°gas	-108.70 ± 0.88	kJ/mol	NIST
ΔfH°liquid	-140.50 ± 0.88	kJ/mol	NIST
ΔfusH°	2.74	kJ/mol	Joback Calculated Property
ΔvapH°	[30.80; 31.80]	kJ/mol
ΔvapH°	30.93	kJ/mol	NIST
ΔvapH°	30.80	kJ/mol	NIST
ΔvapH°	30.90 ± 0.08	kJ/mol	NIST
ΔvapH°	31.80	kJ/mol	NIST
IE	9.03	eV	NIST
logPoct/wat	1.715		Crippen Calculated Property
McVol	83.570	ml/mol	McGowan Calculated Property
Pc	4333.96	kPa	Joback Calculated Property
Inp	[574.00; 617.00]
Inp	584.00		NIST
Inp	605.50		NIST
Inp	Outlier 617.00		NIST
Inp	599.20		NIST
Inp	602.50		NIST
Inp	602.00		NIST
Inp	586.00		NIST
Inp	Outlier 574.00		NIST
Inp	577.00		NIST
Inp	603.00		NIST
Inp	602.00		NIST
Inp	606.00		NIST
Inp	599.00		NIST
Inp	602.00		NIST
Inp	584.00		NIST
Inp	594.00		NIST
Inp	600.00		NIST
Inp	595.00		NIST
Inp	587.00		NIST
Inp	589.00		NIST
Inp	602.00		NIST
I	[779.00; 779.00]
I	779.00		NIST
I	779.00		NIST
S°liquid	246.44	J/mol×K	NIST
Tboil	[334.50; 339.00]	K
Tboil	334.75	K	KDB
Tboil	337.40	K	NIST
Tboil	337.00	K	NIST
Tboil	337.40	K	NIST
Tboil	339.00 ± 2.00	K	NIST
Tboil	336.00 ± 3.00	K	NIST
Tboil	334.50 ± 0.35	K	NIST
Tboil	337.90 ± 0.60	K	NIST
Tboil	337.00 ± 2.00	K	NIST
Tc	530.10	K	NIST
Tfus	[273.97; 274.41]	K
Tfus	274.41	K	KDB
Tfus	273.97 ± 0.20	K	NIST
Ttriple	274.42 ± 0.02	K	NIST
Vc	0.297	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.13; 187.65]	J/mol×K	[350.55; 555.05]
Cp,gas	135.13	J/mol×K	350.55	Joback Calculated Property
Cp,gas	145.28	J/mol×K	384.63	Joback Calculated Property
Cp,gas	154.84	J/mol×K	418.72	Joback Calculated Property
Cp,gas	163.83	J/mol×K	452.80	Joback Calculated Property
Cp,gas	172.28	J/mol×K	486.88	Joback Calculated Property
Cp,gas	180.21	J/mol×K	520.97	Joback Calculated Property
Cp,gas	187.65	J/mol×K	555.05	Joback Calculated Property
Cp,liquid	175.06	J/mol×K	298.15	NIST
ΔfusH	[0.65; 4.07]	kJ/mol	[151.60; 274.40]
ΔfusH	4.07	kJ/mol	151.60	NIST
ΔfusH	0.65	kJ/mol	157.00	NIST
ΔfusH	0.97	kJ/mol	199.40	NIST
ΔfusH	2.48	kJ/mol	274.40	NIST
ΔfusH	2.48	kJ/mol	274.40	NIST
ΔvapH	[28.45; 30.90]	kJ/mol	[284.00; 337.40]
ΔvapH	30.10	kJ/mol	284.00	NIST
ΔvapH	30.90	kJ/mol	333.00	NIST
ΔvapH	28.45	kJ/mol	337.40	NIST
n0	[1.42000; 1.42000]		[293.10; 298.15]
n0	1.42000		293.10	Isothermal Binary Vapor-Liquid Equilibrium for 2-Methylpropane and n-Butane with 1,2-Ethanedithiol and 2-Methyl-2-propanethiol
n0	1.42000		298.15	Vapor Liquid Equilibrium for Methoxymethane + Thiophene, + Diethylsulfide, + 2-Methyl-2-propanethiol and 1-Hexene, + 1-Propanethiol
ΔfusS	[4.13; 26.83]	J/mol×K	[151.60; 274.40]
ΔfusS	26.83	J/mol×K	151.60	NIST
ΔfusS	4.13	J/mol×K	157.00	NIST
ΔfusS	4.87	J/mol×K	199.40	NIST
ΔfusS	9.04	J/mol×K	274.40	NIST

Similar Compounds

Find more compounds similar to 2-Propanethiol, 2-methyl-.

Mixtures

• 2-Propanethiol, 2-methyl- + Isobutane
• Butane + 2-Propanethiol, 2-methyl-
• 1-Hexene + 2-Propanethiol, 2-methyl-
• Dimethyl ether + 2-Propanethiol, 2-methyl-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor Liquid Equilibrium for Methoxymethane + Thiophene, + Diethylsulfide, + 2-Methyl-2-propanethiol and 1-Hexene, + 1-Propanethiol
• Isothermal Binary Vapor-Liquid Equilibrium for 2-Methylpropane and n-Butane with 1,2-Ethanedithiol and 2-Methyl-2-propanethiol
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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