Chemical Properties of Cyclohexanecarboxylic acid, 1-butyl-, methyl ester (CAS 7362-81-4)

InChI

InChI=1S/C12H22O2/c1-3-4-8-12(11(13)14-2)9-6-5-7-10-12/h3-10H2,1-2H3

InChI Key

HFYNTJSQXRBKTO-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

CCCCC1(C(=O)OC)CCCCC1

Molecular Weight¹

198.30

CAS

7362-81-4

Other Names

• 1-Butylcyclohexanecarboxylic acid methyl ester

• 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.
• 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°	-164.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-466.25	kJ/mol	Joback Calculated Property
ΔfusH°	15.16	kJ/mol	Joback Calculated Property
ΔvapH°	50.74	kJ/mol	Joback Calculated Property
log10WS	-3.36		Crippen Calculated Property
logPoct/wat	3.300		Crippen Calculated Property
McVol	176.520	ml/mol	McGowan Calculated Property
Pc	2324.78	kPa	Joback Calculated Property
Inp	[1285.00; 1285.00]
Inp	1285.00		NIST
Inp	1285.00		NIST
Tboil	570.04	K	Joback Calculated Property
Tc	777.13	K	Joback Calculated Property
Tfus	328.44	K	Joback Calculated Property
Vc	0.662	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[453.18; 553.07]	J/mol×K	[570.04; 777.13]
Cp,gas	453.18	J/mol×K	570.04	Joback Calculated Property
Cp,gas	472.10	J/mol×K	604.56	Joback Calculated Property
Cp,gas	489.98	J/mol×K	639.07	Joback Calculated Property
Cp,gas	506.93	J/mol×K	673.59	Joback Calculated Property
Cp,gas	523.03	J/mol×K	708.10	Joback Calculated Property
Cp,gas	538.38	J/mol×K	742.62	Joback Calculated Property
Cp,gas	553.07	J/mol×K	777.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanecarboxylic acid, 1-butyl-, methyl ester.

Sources

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

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