Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, tridec-2-yn-1-yl ester

InChI

InChI=1S/C22H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20H,6-14,17-19H2,1-5H3

InChI Key

OYXBAGBKRSEBOW-UHFFFAOYSA-N

Formula

C22H40O2

SMILES

CCCCCCCCCCC#CCOC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

336.55

• ω : Acentric Factor.
• 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).
• 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	0.8176		Relay (1.0) Calculated Property
ΔfG°	103.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-575.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.71	kJ/mol	Joback Calculated Property
ΔvapH°	95.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
log10WS	-7.13		Relay (1.0) Calculated Property
logPoct/wat	6.526		Crippen Calculated Property
McVol	319.680	ml/mol	McGowan Calculated Property
Pc	1042.60	kPa	Joback Calculated Property
Inp	[2267.00; 2267.00]
Inp	2267.00		NIST
Inp	2267.00		NIST
Tboil	584.64	K	Relay (1.0) Calculated Property
Tc	789.74	K	Relay (1.0) Calculated Property
Tfus	277.04	K	Relay (1.0) Calculated Property
Vc	1.162	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[985.40; 1090.45]	J/mol×K	[784.38; 973.01]
Cp,gas	985.40	J/mol×K	784.38	Joback Calculated Property
Cp,gas	1005.46	J/mol×K	815.82	Joback Calculated Property
Cp,gas	1024.44	J/mol×K	847.26	Joback Calculated Property
Cp,gas	1042.38	J/mol×K	878.70	Joback Calculated Property
Cp,gas	1059.34	J/mol×K	910.14	Joback Calculated Property
Cp,gas	1075.35	J/mol×K	941.57	Joback Calculated Property
Cp,gas	1090.45	J/mol×K	973.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, tridec-2-yn-1-yl ester.

Sources

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

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