Chemical Properties of 4-Butylbenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

InChI

InChI=1S/C22H30O2/c1-6-8-10-19-12-14-20(15-13-19)22(23)24-21(16-11-17(3)4)18(5)9-7-2/h12-15,18,21H,3,6-10H2,1-2,4-5H3

InChI Key

MSZYPLUSJWKCEC-UHFFFAOYSA-N

Formula

C22H30O2

SMILES

C=C(C)C#CC(OC(=O)c1ccc(CCCC)cc1)C(C)CCC

Molecular Weight¹

326.47

• 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°	280.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-139.77	kJ/mol	Joback Calculated Property
ΔfusH°	42.66	kJ/mol	Joback Calculated Property
ΔvapH°	77.45	kJ/mol	Joback Calculated Property
log10WS	-7.06		Crippen Calculated Property
logPoct/wat	5.570		Crippen Calculated Property
McVol	291.620	ml/mol	McGowan Calculated Property
Pc	1327.14	kPa	Joback Calculated Property
Inp	[2288.30; 2288.30]
Inp	2288.30		NIST
Inp	2288.30		NIST
Tboil	815.39	K	Joback Calculated Property
Tc	1028.76	K	Joback Calculated Property
Tfus	509.18	K	Joback Calculated Property
Vc	1.115	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[869.33; 961.66]	J/mol×K	[815.39; 1028.76]
Cp,gas	869.33	J/mol×K	815.39	Joback Calculated Property
Cp,gas	887.56	J/mol×K	850.95	Joback Calculated Property
Cp,gas	904.59	J/mol×K	886.51	Joback Calculated Property
Cp,gas	920.46	J/mol×K	922.08	Joback Calculated Property
Cp,gas	935.23	J/mol×K	957.64	Joback Calculated Property
Cp,gas	948.95	J/mol×K	993.20	Joback Calculated Property
Cp,gas	961.66	J/mol×K	1028.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.