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

InChI

InChI=1S/C13H22O2/c1-7-11(3)15-12(14)8-10(2)9-13(4,5)6/h1,10-11H,8-9H2,2-6H3

InChI Key

POBDFKNANDDCHF-UHFFFAOYSA-N

Formula

C13H22O2

SMILES

C#CC(C)OC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

210.31

• 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°	45.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-283.86	kJ/mol	Joback Calculated Property
ΔfusH°	20.73	kJ/mol	Joback Calculated Property
ΔvapH°	51.47	kJ/mol	Joback Calculated Property
log10WS	-3.55		Crippen Calculated Property
logPoct/wat	3.014		Crippen Calculated Property
McVol	192.870	ml/mol	McGowan Calculated Property
Pc	1998.33	kPa	Joback Calculated Property
Inp	[1266.00; 1266.00]
Inp	1266.00		NIST
Inp	1266.00		NIST
Tboil	559.14	K	Joback Calculated Property
Tc	754.50	K	Joback Calculated Property
Tfus	327.82	K	Joback Calculated Property
Vc	0.727	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[478.02; 567.02]	J/mol×K	[559.14; 754.50]
Cp,gas	478.02	J/mol×K	559.14	Joback Calculated Property
Cp,gas	495.00	J/mol×K	591.70	Joback Calculated Property
Cp,gas	511.08	J/mol×K	624.26	Joback Calculated Property
Cp,gas	526.29	J/mol×K	656.82	Joback Calculated Property
Cp,gas	540.65	J/mol×K	689.38	Joback Calculated Property
Cp,gas	554.22	J/mol×K	721.94	Joback Calculated Property
Cp,gas	567.02	J/mol×K	754.50	Joback Calculated Property

Similar Compounds

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

Sources

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

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