Chemical Properties of Heptane, 1-(methylthio)- (CAS 20291-61-6)

InChI

InChI=1S/C8H18S/c1-3-4-5-6-7-8-9-2/h3-8H2,1-2H3

InChI Key

FJDWJOQOEZRIDJ-UHFFFAOYSA-N

Formula

C8H18S

SMILES

CCCCCCCSC

Molecular Weight¹

146.29

CAS

20291-61-6

Other Names

• 2-Thianonane
• Heptyl methyl sulfide
• Methyl heptyl sulfide
• Methyl n-heptyl sulfide
• Sulfide, heptyl methyl
• n-Heptyl methyl sulfide

• ω : Acentric Factor.
• 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).
• 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.
• 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
ω	0.4258		Relay (1.0) Calculated Property
ΔfG°	49.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-176.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.61	kJ/mol	Joback Calculated Property
ΔvapH°	52.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-4.05		Relay (1.0) Calculated Property
logPoct/wat	3.320		Crippen Calculated Property
McVol	139.930	ml/mol	McGowan Calculated Property
Pc	2579.34	kPa	Joback Calculated Property
Inp	[1117.00; 1117.00]
Inp	1117.00		NIST
Inp	1117.00		NIST
Inp	1117.00		NIST
I	[1326.80; 1352.00]
I	1332.10		NIST
I	1326.80		NIST
I	1352.00		NIST
I	1332.10		NIST
Tboil	462.63	K	Relay (1.0) Calculated Property
Tc	650.56	K	Relay (1.0) Calculated Property
Tfus	234.32	K	Relay (1.0) Calculated Property
Vc	0.530	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[286.95; 362.10]	J/mol×K	[451.22; 636.81]
Cp,gas	286.95	J/mol×K	451.22	Joback Calculated Property
Cp,gas	300.83	J/mol×K	482.15	Joback Calculated Property
Cp,gas	314.15	J/mol×K	513.08	Joback Calculated Property
Cp,gas	326.93	J/mol×K	544.01	Joback Calculated Property
Cp,gas	339.17	J/mol×K	574.95	Joback Calculated Property
Cp,gas	350.89	J/mol×K	605.88	Joback Calculated Property
Cp,gas	362.10	J/mol×K	636.81	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[345.36; 473.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.61321e+01
Coefficient B			-4.37083e+03
Coefficient C			-6.95030e+01
Temperature range, min.			345.36
Temperature range, max.			473.44
Pvap	1.33	kPa	345.36	Calculated Property
Pvap	2.90	kPa	359.59	Calculated Property
Pvap	5.87	kPa	373.82	Calculated Property
Pvap	11.15	kPa	388.05	Calculated Property
Pvap	20.04	kPa	402.28	Calculated Property
Pvap	34.35	kPa	416.52	Calculated Property
Pvap	56.41	kPa	430.75	Calculated Property
Pvap	89.24	kPa	444.98	Calculated Property
Pvap	136.51	kPa	459.21	Calculated Property
Pvap	202.66	kPa	473.44	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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