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

• 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	0.4635		Relay (1.0) Calculated Property
ΔfG°	45.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-402.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.73	kJ/mol	Joback Calculated Property
ΔvapH°	61.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	-3.71		Relay (1.0) 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	462.16	K	Relay (1.0) Calculated Property
Tc	662.20	K	Relay (1.0) Calculated Property
Tfus	293.12	K	Relay (1.0) Calculated Property
Vc	0.662	m3/kmol	Relay (1.0) 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

• Cheméo Relay (1.0)
• 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.