Chemical Properties of 3-Mercaptooctanal

InChI

InChI=1S/C8H16OS/c1-2-3-4-5-8(10)6-7-9/h7-8,10H,2-6H2,1H3

InChI Key

CQZARDZYAZYHBT-UHFFFAOYSA-N

Formula

C8H16OS

SMILES

CCCCCC(S)CC=O

Molecular Weight¹

160.28

• 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.
• 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	0.5144		Relay (1.0) Calculated Property
ΔfH°gas	-294.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.28	kJ/mol	Joback Calculated Property
ΔvapH°	55.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	2.454		Crippen Calculated Property
McVol	141.500	ml/mol	McGowan Calculated Property
Pc	2953.69	kPa	Joback Calculated Property
Inp	[1214.00; 1268.00]
Inp	1268.00		NIST
Inp	1214.00		NIST
Inp	1268.00		NIST
Tboil	482.51	K	Relay (1.0) Calculated Property
Tc	684.79	K	Relay (1.0) Calculated Property
Tfus	227.39	K	Relay (1.0) Calculated Property
Vc	0.494	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	[306.71; 376.03]	J/mol×K	[493.52; 688.66]
Cp,gas	306.71	J/mol×K	493.52	Joback Calculated Property
Cp,gas	319.75	J/mol×K	526.04	Joback Calculated Property
Cp,gas	332.17	J/mol×K	558.57	Joback Calculated Property
Cp,gas	343.99	J/mol×K	591.09	Joback Calculated Property
Cp,gas	355.23	J/mol×K	623.62	Joback Calculated Property
Cp,gas	365.90	J/mol×K	656.14	Joback Calculated Property
Cp,gas	376.03	J/mol×K	688.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Mercaptooctanal.

Sources

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

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