Chemical Properties of 3-mercaptoheptyl-acetate

InChI

InChI=1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3

InChI Key

JWESHEXXXWDVAQ-UHFFFAOYSA-N

Formula

C9H18O2S

SMILES

CCCCC(S)CCOC(C)=O

Molecular Weight¹

190.31

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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	0.5759		Relay (1.0) Calculated Property
ΔfH°gas	-539.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.95	kJ/mol	Joback Calculated Property
ΔvapH°	66.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-2.14		Relay (1.0) Calculated Property
logPoct/wat	2.428		Crippen Calculated Property
McVol	161.460	ml/mol	McGowan Calculated Property
Pc	2487.55	kPa	Joback Calculated Property
Inp	[1324.00; 1324.00]
Inp	1324.00		NIST
Inp	1324.00		NIST
I	[1823.00; 1823.00]
I	1823.00		NIST
I	1823.00		NIST
Tboil	504.92	K	Relay (1.0) Calculated Property
Tc	687.08	K	Relay (1.0) Calculated Property
Tfus	218.67	K	Relay (1.0) Calculated Property
Vc	0.580	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[370.39; 446.61]	J/mol×K	[526.16; 719.36]
Cp,gas	370.39	J/mol×K	526.16	Joback Calculated Property
Cp,gas	384.74	J/mol×K	558.36	Joback Calculated Property
Cp,gas	398.42	J/mol×K	590.56	Joback Calculated Property
Cp,gas	411.44	J/mol×K	622.76	Joback Calculated Property
Cp,gas	423.80	J/mol×K	654.96	Joback Calculated Property
Cp,gas	435.52	J/mol×K	687.16	Joback Calculated Property
Cp,gas	446.61	J/mol×K	719.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-mercaptoheptyl-acetate.

Sources

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

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