Chemical Properties of (4R,7S)-7-isopropyl-4methyloxepane-2-thione

InChI

InChI=1S/C10H18OS/c1-7(2)9-5-4-8(3)6-10(12)11-9/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1

InChI Key

HRMAROUHNNJJLG-IUCAKERBSA-N

Formula

C10H18OS

SMILES

CC1CCC(C(C)C)OC(=S)C1

Molecular Weight¹

186.31

• 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).
• 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°	40.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-244.09	kJ/mol	Joback Calculated Property
ΔfusH°	22.95	kJ/mol	Joback Calculated Property
ΔvapH°	49.75	kJ/mol	Joback Calculated Property
log10WS	-3.47		Crippen Calculated Property
logPoct/wat	3.175		Crippen Calculated Property
McVol	158.820	ml/mol	McGowan Calculated Property
Pc	2718.33	kPa	Joback Calculated Property
Inp	[1446.00; 1446.00]
Inp	1446.00		NIST
Inp	1446.00		NIST
I	2061.00		NIST
Tboil	546.50	K	Joback Calculated Property
Tc	774.46	K	Joback Calculated Property
Tfus	277.32	K	Joback Calculated Property
Vc	0.573	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[381.06; 478.27]	J/mol×K	[546.50; 774.46]
Cp,gas	381.06	J/mol×K	546.50	Joback Calculated Property
Cp,gas	399.98	J/mol×K	584.49	Joback Calculated Property
Cp,gas	417.76	J/mol×K	622.49	Joback Calculated Property
Cp,gas	434.45	J/mol×K	660.48	Joback Calculated Property
Cp,gas	450.07	J/mol×K	698.48	Joback Calculated Property
Cp,gas	464.67	J/mol×K	736.47	Joback Calculated Property
Cp,gas	478.27	J/mol×K	774.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to (4R,7S)-7-isopropyl-4methyloxepane-2-thione.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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