Chemical Properties of 3-Cyclohexene-1-methanethiol, «alpha»,«alpha»,4-trimethyl- (CAS 71159-90-5)

InChI

InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

InChI Key

ZQPCOAKGRYBBMR-UHFFFAOYSA-N

Formula

C10H18S

SMILES

CC1=CCC(C(C)(C)S)CC1

Molecular Weight¹

170.31

CAS

71159-90-5

Other Names

• 1-p-menthene-8-thiol
• 1-p-menthen-8-thiol
• p-1-menthene-8-thiol
• 1- p-menth-1-ene-8-thiol
• p-1-menthen-8-thiol
• p-Menth-1-ene-8-thiol
• «alpha»,«alpha»,4-trimethylcyclohex-3-ene-1-methanethiol

• 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°	110.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-119.37	kJ/mol	Joback Calculated Property
ΔfusH°	10.95	kJ/mol	Joback Calculated Property
ΔvapH°	44.68	kJ/mol	Joback Calculated Property
log10WS	-3.70		Crippen Calculated Property
logPoct/wat	3.441		Crippen Calculated Property
McVol	152.950	ml/mol	McGowan Calculated Property
Pc	2862.74	kPa	Joback Calculated Property
Inp	[1264.00; 1291.00]
Inp	1287.00		NIST
Inp	1281.00		NIST
Inp	Outlier 1264.00		NIST
Inp	1291.00		NIST
Inp	1283.00		NIST
Inp	1283.00		NIST
Inp	1291.00		NIST
I	[1598.00; 1619.00]
I	1598.00		NIST
I	1619.00		NIST
I	1598.00		NIST
I	1598.00		NIST
I	1615.00		NIST
I	1598.00		NIST
Tboil	511.52	K	Joback Calculated Property
Tc	748.85	K	Joback Calculated Property
Tfus	262.00	K	Joback Calculated Property
Vc	0.557	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[346.36; 446.42]	J/mol×K	[511.52; 748.85]
Cp,gas	346.36	J/mol×K	511.52	Joback Calculated Property
Cp,gas	366.17	J/mol×K	551.08	Joback Calculated Property
Cp,gas	384.64	J/mol×K	590.63	Joback Calculated Property
Cp,gas	401.83	J/mol×K	630.19	Joback Calculated Property
Cp,gas	417.82	J/mol×K	669.74	Joback Calculated Property
Cp,gas	432.66	J/mol×K	709.30	Joback Calculated Property
Cp,gas	446.42	J/mol×K	748.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Cyclohexene-1-methanethiol, «alpha»,«alpha»,4-trimethyl-.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.