Chemical Properties of Di-tert-butyl sulfide (CAS 107-47-1)

InChI

InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3

InChI Key

LNMBCRKRCIMQLW-UHFFFAOYSA-N

Formula

C8H18S

SMILES

CC(C)(C)SC(C)(C)C

Molecular Weight¹

146.29

CAS

107-47-1

Other Names

• (tert-C4H9)2S
• 2,2'-Thiobis(2-methyl-propane)
• 2,2,4,4-Tetramethyl-3-thiapentane
• 2-(tert-Butylsulfanyl)-2-methylpropane
• Di-tert-butyl sulphide
• NSC 4549
• Propane, 2,2'-thiobis[2-methyl-
• t-Butyl sulfide
• tert-Butyl sulfide

• 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).
• 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
PAff	893.80	kJ/mol	NIST
BasG	864.00	kJ/mol	NIST
ΔcH°liquid	[-6090.36; -6090.15]	kJ/mol
ΔcH°liquid	-6090.36 ± 0.92	kJ/mol	NIST
ΔcH°liquid	-6090.15 ± 0.75	kJ/mol	NIST
ΔfG°	55.28	kJ/mol	Joback Calculated Property
ΔfH°gas	[-188.50; -187.00]	kJ/mol
ΔfH°gas	-188.50 ± 1.10	kJ/mol	NIST
ΔfH°gas	-187.00 ± 2.70	kJ/mol	NIST
ΔfH°liquid	[-232.70; -232.30]	kJ/mol
ΔfH°liquid	-232.30 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-232.70 ± 0.96	kJ/mol	NIST
ΔfusH°	5.78	kJ/mol	Joback Calculated Property
ΔvapH°	[43.79; 45.70]	kJ/mol
ΔvapH°	43.79	kJ/mol	NIST
ΔvapH°	43.80 ± 0.20	kJ/mol	NIST
ΔvapH°	43.80	kJ/mol	NIST
ΔvapH°	45.61 ± 0.92	kJ/mol	NIST
ΔvapH°	45.70	kJ/mol	NIST
IE	[8.07; 8.20]	eV
IE	8.20 ± 0.10	eV	NIST
IE	8.07	eV	NIST
IE	8.18 ± 0.05	eV	NIST
IE	8.07	eV	NIST
log10WS	-3.28		Crippen Calculated Property
logPoct/wat	3.317		Crippen Calculated Property
McVol	139.930	ml/mol	McGowan Calculated Property
Pc	2681.86	kPa	Joback Calculated Property
Inp	[905.00; 927.00]
Inp	918.00		NIST
Inp	913.00		NIST
Inp	920.00		NIST
Inp	927.00		NIST
Inp	918.00		NIST
Inp	918.00		NIST
Inp	905.00		NIST
Tboil	[422.20; 422.20]	K
Tboil	422.20	K	NIST
Tboil	422.20	K	NIST
Tc	656.01	K	Joback Calculated Property
Tfus	219.16	K	Joback Calculated Property
Vc	0.515	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[291.66; 377.69]	J/mol×K	[444.76; 656.01]
Cp,gas	291.66	J/mol×K	444.76	Joback Calculated Property
Cp,gas	308.46	J/mol×K	479.97	Joback Calculated Property
Cp,gas	324.21	J/mol×K	515.18	Joback Calculated Property
Cp,gas	338.96	J/mol×K	550.39	Joback Calculated Property
Cp,gas	352.75	J/mol×K	585.59	Joback Calculated Property
Cp,gas	365.64	J/mol×K	620.80	Joback Calculated Property
Cp,gas	377.69	J/mol×K	656.01	Joback Calculated Property
ΔvapH	33.26	kJ/mol	422.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[313.80; 448.72]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48165e+01
Coefficient B			-3.70872e+03
Coefficient C			-5.85350e+01
Temperature range, min.			313.80
Temperature range, max.			448.72
Pvap	1.33	kPa	313.80	Calculated Property
Pvap	2.98	kPa	328.79	Calculated Property
Pvap	6.14	kPa	343.78	Calculated Property
Pvap	11.75	kPa	358.77	Calculated Property
Pvap	21.14	kPa	373.76	Calculated Property
Pvap	36.07	kPa	388.76	Calculated Property
Pvap	58.75	kPa	403.75	Calculated Property
Pvap	91.87	kPa	418.74	Calculated Property
Pvap	138.62	kPa	433.73	Calculated Property
Pvap	202.65	kPa	448.72	Calculated Property

Similar Compounds

Find more compounds similar to Di-tert-butyl sulfide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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