Chemical Properties of 2,6-dimethyl-3-thiaheptane

InChI

InChI=1S/C8H18S/c1-7(2)5-6-9-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

YYBJZRATXUDALK-UHFFFAOYSA-N

Formula

C8H18S

SMILES

CC(C)CCSC(C)C

Molecular Weight¹

146.29

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical 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
ω	0.3489		Relay (1.0) Calculated Property
ΔfG°	44.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-181.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.56	kJ/mol	Joback Calculated Property
ΔvapH°	50.77	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
logPoct/wat	3.174		Crippen Calculated Property
McVol	139.930	ml/mol	McGowan Calculated Property
Pc	2621.78	kPa	Joback Calculated Property
Inp	[997.00; 997.00]
Inp	997.00		NIST
Inp	997.00		NIST
Inp	997.00		NIST
Tboil	438.42	K	Relay (1.0) Calculated Property
Tc	630.97	K	Relay (1.0) Calculated Property
Tfus	188.36	K	Relay (1.0) Calculated Property
Vc	0.512	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.07; 459.72]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.18520e+01
Coefficient B			7.70070e-01
Coefficient C			-3.77600e-04
Coefficient D			5.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.07	J/mol×K	273.00	Calculated Property
Cp,gas	239.48	J/mol×K	353.78	Calculated Property
Cp,gas	279.73	J/mol×K	434.56	Calculated Property
Cp,gas	316.00	J/mol×K	515.33	Calculated Property
Cp,gas	348.45	J/mol×K	596.11	Calculated Property
Cp,gas	377.28	J/mol×K	676.89	Calculated Property
Cp,gas	402.64	J/mol×K	757.67	Calculated Property
Cp,gas	424.72	J/mol×K	838.44	Calculated Property
Cp,gas	443.69	J/mol×K	919.22	Calculated Property
Cp,gas	459.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-dimethyl-3-thiaheptane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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