Chemical Properties of Hexane, 1-[(1-methylethyl)thio]- (CAS 56273-33-7)

InChI

InChI=1S/C9H20S/c1-4-5-6-7-8-10-9(2)3/h9H,4-8H2,1-3H3

InChI Key

AZRYPBPEFHGTEL-UHFFFAOYSA-N

Formula

C9H20S

SMILES

CCCCCCSC(C)C

Molecular Weight¹

160.32

CAS

56273-33-7

Other Names

• 2-Methyl-3-thianonane
• Hexyl isopropyl sulfide

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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.
• 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
ΔfG°	55.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-192.50	kJ/mol	Joback Calculated Property
ΔfusH°	19.67	kJ/mol	Joback Calculated Property
ΔvapH°	42.06	kJ/mol	Joback Calculated Property
log10WS	-3.59		Crippen Calculated Property
logPoct/wat	3.708		Crippen Calculated Property
McVol	154.020	ml/mol	McGowan Calculated Property
Pc	2363.37	kPa	Joback Calculated Property
Inp	[1132.00; 1132.00]
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Inp	1132.00		NIST
Tboil	473.66	K	Joback Calculated Property
Tc	661.48	K	Joback Calculated Property
Tfus	210.59	K	Joback Calculated Property
Vc	0.588	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[330.57; 412.93]	J/mol×K	[473.66; 661.48]
Cp,gas	330.57	J/mol×K	473.66	Joback Calculated Property
Cp,gas	345.86	J/mol×K	504.96	Joback Calculated Property
Cp,gas	360.50	J/mol×K	536.27	Joback Calculated Property
Cp,gas	374.52	J/mol×K	567.57	Joback Calculated Property
Cp,gas	387.92	J/mol×K	598.87	Joback Calculated Property
Cp,gas	400.72	J/mol×K	630.17	Joback Calculated Property
Cp,gas	412.93	J/mol×K	661.48	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[353.17; 497.60]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50843e+01
Coefficient B			-4.15716e+03
Coefficient C			-7.22160e+01
Temperature range, min.			353.17
Temperature range, max.			497.60
Pvap	1.33	kPa	353.17	Calculated Property
Pvap	2.97	kPa	369.22	Calculated Property
Pvap	6.08	kPa	385.27	Calculated Property
Pvap	11.61	kPa	401.31	Calculated Property
Pvap	20.90	kPa	417.36	Calculated Property
Pvap	35.69	kPa	433.41	Calculated Property
Pvap	58.23	kPa	449.46	Calculated Property
Pvap	91.29	kPa	465.50	Calculated Property
Pvap	138.16	kPa	481.55	Calculated Property
Pvap	202.67	kPa	497.60	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 1-[(1-methylethyl)thio]-.

Sources

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

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