Chemical Properties of Cyclohexanecarboxylic acid, 4-methoxy-, tridec-2-yn-1-yl ester

InChI

InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-24-21(22)19-14-16-20(23-2)17-15-19/h19-20H,3-11,14-18H2,1-2H3

InChI Key

GFTCBSMWSXTZQA-UHFFFAOYSA-N

Formula

C21H36O3

SMILES

CCCCCCCCCCC#CCOC(=O)C1CCC(OC)CC1

Molecular Weight¹

336.51

• 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°	6.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-547.51	kJ/mol	Joback Calculated Property
ΔfusH°	50.15	kJ/mol	Joback Calculated Property
ΔvapH°	76.18	kJ/mol	Joback Calculated Property
log10WS	-6.12		Crippen Calculated Property
logPoct/wat	5.269		Crippen Calculated Property
McVol	300.600	ml/mol	McGowan Calculated Property
Pc	1211.51	kPa	Joback Calculated Property
Inp	[2492.00; 2492.00]
Inp	2492.00		NIST
Inp	2492.00		NIST
Tboil	802.47	K	Joback Calculated Property
Tc	1001.70	K	Joback Calculated Property
Tfus	530.06	K	Joback Calculated Property
Vc	1.147	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[955.75; 1060.06]	J/mol×K	[802.47; 1001.70]
Cp,gas	955.75	J/mol×K	802.47	Joback Calculated Property
Cp,gas	976.44	J/mol×K	835.68	Joback Calculated Property
Cp,gas	995.78	J/mol×K	868.88	Joback Calculated Property
Cp,gas	1013.80	J/mol×K	902.09	Joback Calculated Property
Cp,gas	1030.51	J/mol×K	935.29	Joback Calculated Property
Cp,gas	1045.92	J/mol×K	968.50	Joback Calculated Property
Cp,gas	1060.06	J/mol×K	1001.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanecarboxylic acid, 4-methoxy-, tridec-2-yn-1-yl ester.

Sources

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

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