Chemical Properties of Butanoic acid, 3-hydroxy-, butyl ester (CAS 53605-94-0)

InChI

InChI=1S/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3

InChI Key

LHDWRKCOQQHAMP-UHFFFAOYSA-N

Formula

C8H16O3

SMILES

CCCCOC(=O)CC(C)O

Molecular Weight¹

160.21

CAS

53605-94-0

Other Names

• Butyl 3-hydroxybutyrate
• Butyl 3-hydroxybutanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : 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	0.7111		Relay (1.0) Calculated Property
ΔfH°gas	-723.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.41	kJ/mol	Joback Calculated Property
ΔvapH°	65.97	kJ/mol	Relay (1.0) Calculated Property
IE	10.12	eV	Relay (1.0) Calculated Property
log10WS	-0.61		Relay (1.0) Calculated Property
logPoct/wat	1.101		Crippen Calculated Property
McVol	136.890	ml/mol	McGowan Calculated Property
Pc	2826.33	kPa	Joback Calculated Property
Inp	[1078.00; 1111.00]
Inp	1111.00		NIST
Inp	1078.00		NIST
Inp	1080.00		NIST
Inp	1078.00		NIST
I	[1678.00; 1707.00]
I	Outlier 1707.00		NIST
I	1688.00		NIST
I	1678.00		NIST
I	1684.00		NIST
I	1678.00		NIST
I	1684.00		NIST
Tboil	461.04	K	Relay (1.0) Calculated Property
Tc	656.86	K	Relay (1.0) Calculated Property
Tfus	231.53	K	Relay (1.0) Calculated Property
Vc	0.525	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[329.59; 390.10]	J/mol×K	[532.60; 701.57]
Cp,gas	329.59	J/mol×K	532.60	Joback Calculated Property
Cp,gas	340.81	J/mol×K	560.76	Joback Calculated Property
Cp,gas	351.57	J/mol×K	588.92	Joback Calculated Property
Cp,gas	361.87	J/mol×K	617.08	Joback Calculated Property
Cp,gas	371.72	J/mol×K	645.24	Joback Calculated Property
Cp,gas	381.13	J/mol×K	673.41	Joback Calculated Property
Cp,gas	390.10	J/mol×K	701.57	Joback Calculated Property
η	[0.0001044; 0.0400414]	Pa×s	[268.07; 532.60]
η	0.0400414	Pa×s	268.07	Joback Calculated Property
η	0.0073760	Pa×s	312.16	Joback Calculated Property
η	0.0020653	Pa×s	356.25	Joback Calculated Property
η	0.0007654	Pa×s	400.33	Joback Calculated Property
η	0.0003454	Pa×s	444.42	Joback Calculated Property
η	0.0001800	Pa×s	488.51	Joback Calculated Property
η	0.0001044	Pa×s	532.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-hydroxy-, butyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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