Chemical Properties of Hexane, 1-(methylthio)- (CAS 20291-60-5)

InChI

InChI=1S/C7H16S/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3

InChI Key

LZRXQHHKXDXOIC-UHFFFAOYSA-N

Formula

C7H16S

SMILES

CCCCCCSC

Molecular Weight¹

132.27

CAS

20291-60-5

Other Names

• 1-(Methylsulfanyl)hexane
• 1-(Methylthio)-hexane
• 2-Thiaoctane
• Hexyl methyl sulfide
• Sulfide, hexyl methyl
• n-Hexyl methyl 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.
• 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
ΔfG°	41.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-145.94	kJ/mol	Joback Calculated Property
ΔfusH°	18.02	kJ/mol	Joback Calculated Property
ΔvapH°	37.99	kJ/mol	Joback Calculated Property
log10WS	-2.64		Crippen Calculated Property
logPoct/wat	2.930		Crippen Calculated Property
McVol	125.840	ml/mol	McGowan Calculated Property
Pc	2850.52	kPa	Joback Calculated Property
Inp	[1004.00; 1016.00]
Inp	1016.00		NIST
Inp	1016.00		NIST
Inp	1004.00		NIST
Inp	1004.00		NIST
Inp	1004.00		NIST
I	[1227.00; 1251.00]
I	1232.10		NIST
I	1227.00		NIST
I	1251.00		NIST
I	1232.10		NIST
Tboil	428.34	K	Joback Calculated Property
Tc	615.63	K	Joback Calculated Property
Tfus	206.35 ± 0.30	K	NIST
Vc	0.481	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.59; 314.75]	J/mol×K	[428.34; 615.63]
Cp,gas	245.59	J/mol×K	428.34	Joback Calculated Property
Cp,gas	258.33	J/mol×K	459.56	Joback Calculated Property
Cp,gas	270.58	J/mol×K	490.77	Joback Calculated Property
Cp,gas	282.33	J/mol×K	521.99	Joback Calculated Property
Cp,gas	293.61	J/mol×K	553.20	Joback Calculated Property
Cp,gas	304.41	J/mol×K	584.42	Joback Calculated Property
Cp,gas	314.75	J/mol×K	615.63	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[327.94; 450.71]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.61352e+01
Coefficient B			-4.19159e+03
Coefficient C			-6.34510e+01
Temperature range, min.			327.94
Temperature range, max.			450.71
Pvap	1.33	kPa	327.94	Calculated Property
Pvap	2.90	kPa	341.58	Calculated Property
Pvap	5.87	kPa	355.22	Calculated Property
Pvap	11.14	kPa	368.86	Calculated Property
Pvap	20.04	kPa	382.50	Calculated Property
Pvap	34.34	kPa	396.15	Calculated Property
Pvap	56.40	kPa	409.79	Calculated Property
Pvap	89.22	kPa	423.43	Calculated Property
Pvap	136.50	kPa	437.07	Calculated Property
Pvap	202.65	kPa	450.71	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 1-(methylthio)-.

Sources

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

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