Chemical Properties of 2,7-dimethyl-4-thiaoctane

InChI

InChI=1S/C9H20S/c1-8(2)5-6-10-7-9(3)4/h8-9H,5-7H2,1-4H3

InChI Key

FNXOYWCOEKIXHL-UHFFFAOYSA-N

Formula

C9H20S

SMILES

CC(C)CCSCC(C)C

Molecular Weight¹

160.32

• 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	0.3981		Relay (1.0) Calculated Property
ΔfG°	53.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-206.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.15	kJ/mol	Joback Calculated Property
ΔvapH°	55.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
logPoct/wat	3.422		Crippen Calculated Property
McVol	154.020	ml/mol	McGowan Calculated Property
Pc	2381.86	kPa	Joback Calculated Property
Inp	[1096.00; 1096.00]
Inp	1096.00		NIST
Inp	1096.00		NIST
Inp	1096.00		NIST
Inp	1096.00		NIST
Tboil	457.90	K	Relay (1.0) Calculated Property
Tc	653.41	K	Relay (1.0) Calculated Property
Tfus	183.83	K	Relay (1.0) Calculated Property
Vc	0.569	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	[216.28; 511.31]	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			1.09430e+01
Coefficient B			8.65070e-01
Coefficient C			-4.32000e-04
Coefficient D			6.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	216.28	J/mol×K	273.00	Calculated Property
Cp,gas	265.90	J/mol×K	353.78	Calculated Property
Cp,gas	310.81	J/mol×K	434.56	Calculated Property
Cp,gas	351.23	J/mol×K	515.33	Calculated Property
Cp,gas	387.37	J/mol×K	596.11	Calculated Property
Cp,gas	419.44	J/mol×K	676.89	Calculated Property
Cp,gas	447.66	J/mol×K	757.67	Calculated Property
Cp,gas	472.23	J/mol×K	838.44	Calculated Property
Cp,gas	493.38	J/mol×K	919.22	Calculated Property
Cp,gas	511.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,7-dimethyl-4-thiaoctane.

Sources

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

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