Chemical Properties of Butane, 1,1'-thiobis[3-methyl- (CAS 544-02-5)

InChI

InChI=1S/C10H22S/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

JWEWNTJADCWFRP-UHFFFAOYSA-N

Formula

C10H22S

SMILES

CC(C)CCSCCC(C)C

Molecular Weight¹

174.35

CAS

544-02-5

Other Names

• 1-(Isopentylsulfanyl)-3-methylbutane
• 2,8-DIMETHYL-5-THIANONANE
• Di(3-methylbutyl) sulfide
• Diisoamyl sulfide
• Diisopentyl sulfide
• Diisopentyl sulphide
• ISOAMYL SULFIDE
• Isopentyl sulfide

• 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).
• 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
ΔcH°liquid	-7399.10 ± 2.10	kJ/mol	NIST
ΔfG°	61.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-222.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-282.00 ± 2.00	kJ/mol	NIST
ΔfusH°	18.74	kJ/mol	Joback Calculated Property
ΔvapH°	[60.00; 60.00]	kJ/mol
ΔvapH°	60.00 ± 2.00	kJ/mol	NIST
ΔvapH°	60.00	kJ/mol	NIST
log10WS	-3.41		Crippen Calculated Property
logPoct/wat	3.812		Crippen Calculated Property
McVol	168.110	ml/mol	McGowan Calculated Property
Pc	2173.43	kPa	Joback Calculated Property
Inp	[1186.00; 1197.00]
Inp	1197.00		NIST
Inp	1196.00		NIST
Inp	Outlier 1186.00		NIST
Inp	1190.00		NIST
Inp	1197.00		NIST
Inp	1197.00		NIST
Inp	1197.00		NIST
I	1359.00		NIST
Tboil	[484.00; 489.20]	K
Tboil	484.00	K	KDB
Tboil	489.20	K	NIST
Tboil	488.00 ± 0.70	K	NIST
Tc	664.00	K	KDB
Tfus	206.86	K	Joback Calculated Property
Vc	0.637	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[376.28; 465.27]	J/mol×K	[496.10; 685.89]
Cp,gas	376.28	J/mol×K	496.10	Joback Calculated Property
Cp,gas	392.87	J/mol×K	527.73	Joback Calculated Property
Cp,gas	408.74	J/mol×K	559.36	Joback Calculated Property
Cp,gas	423.89	J/mol×K	591.00	Joback Calculated Property
Cp,gas	438.36	J/mol×K	622.63	Joback Calculated Property
Cp,gas	452.14	J/mol×K	654.26	Joback Calculated Property
Cp,gas	465.27	J/mol×K	685.89	Joback Calculated Property
ΔvapH	[56.90; 57.90]	kJ/mol	[352.50; 352.50]
ΔvapH	57.90	kJ/mol	352.50	NIST
ΔvapH	56.90	kJ/mol	352.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[367.36; 518.88]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49338e+01
Coefficient B			-4.25050e+03
Coefficient C			-7.71480e+01
Temperature range, min.			367.36
Temperature range, max.			518.88
Pvap	1.33	kPa	367.36	Calculated Property
Pvap	2.98	kPa	384.20	Calculated Property
Pvap	6.11	kPa	401.03	Calculated Property
Pvap	11.69	kPa	417.87	Calculated Property
Pvap	21.03	kPa	434.70	Calculated Property
Pvap	35.90	kPa	451.54	Calculated Property
Pvap	58.51	kPa	468.37	Calculated Property
Pvap	91.60	kPa	485.21	Calculated Property
Pvap	138.40	kPa	502.04	Calculated Property
Pvap	202.64	kPa	518.88	Calculated Property
Pvap	[0.08; 0.77]	kPa	[283.15; 353.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.91108e+00
Coefficient B			-3.24116e+03
Coefficient C			1.27574e-06
Coefficient D			-2.68983e-12
Temperature range, min.			283.15
Temperature range, max.			353.15
Pvap	0.08	kPa	283.15	Calculated Property
Pvap	0.11	kPa	290.93	Calculated Property
Pvap	0.14	kPa	298.71	Calculated Property
Pvap	0.19	kPa	306.48	Calculated Property
Pvap	0.25	kPa	314.26	Calculated Property
Pvap	0.32	kPa	322.04	Calculated Property
Pvap	0.40	kPa	329.82	Calculated Property
Pvap	0.50	kPa	337.59	Calculated Property
Pvap	0.62	kPa	345.37	Calculated Property
Pvap	0.77	kPa	353.15	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1,1'-thiobis[3-methyl-.

Sources

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

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