Chemical Properties of Butanoic acid, 3-chloro, butyl ester (CAS 53815-59-1)

InChI

InChI=1S/C8H15ClO2/c1-3-4-5-11-8(10)6-7(2)9/h7H,3-6H2,1-2H3

InChI Key

CPWVMAYZTIUFPZ-UHFFFAOYSA-N

Formula

C8H15ClO2

SMILES

CCCCOC(=O)CC(C)Cl

Molecular Weight¹

178.66

CAS

53815-59-1

Other Names

• Butyl 3-chlorobutanoate
• n-Butyl 3-chlorobutyrate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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	0.5360		Relay (1.0) Calculated Property
ΔcH°liquid	[-4704.50; -4695.30]	kJ/mol
ΔcH°liquid	-4704.50 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-4695.30	kJ/mol	NIST
ΔfH°gas	-557.70 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-610.90 ± 8.40	kJ/mol	NIST
ΔfusH°	21.52	kJ/mol	Joback Calculated Property
ΔvapH°	53.10 ± 4.20	kJ/mol	NIST
IE	10.20	eV	Relay (1.0) Calculated Property
log10WS	-2.43		Relay (1.0) Calculated Property
logPoct/wat	2.347		Crippen Calculated Property
McVol	143.260	ml/mol	McGowan Calculated Property
Pc	2475.19	kPa	Joback Calculated Property
Inp	[1126.00; 1145.00]
Inp	1145.00		NIST
Inp	1145.00		NIST
Inp	1130.00		NIST
Inp	1126.00		NIST
Inp	1139.00		NIST
Tboil	453.24	K	Relay (1.0) Calculated Property
Tc	655.35	K	Relay (1.0) Calculated Property
Tfus	216.06	K	Relay (1.0) Calculated Property
Vc	0.533	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	[303.25; 370.32]	J/mol×K	[477.85; 659.49]
Cp,gas	303.25	J/mol×K	477.85	Joback Calculated Property
Cp,gas	315.72	J/mol×K	508.12	Joback Calculated Property
Cp,gas	327.67	J/mol×K	538.40	Joback Calculated Property
Cp,gas	339.10	J/mol×K	568.67	Joback Calculated Property
Cp,gas	350.01	J/mol×K	598.94	Joback Calculated Property
Cp,gas	360.42	J/mol×K	629.22	Joback Calculated Property
Cp,gas	370.32	J/mol×K	659.49	Joback Calculated Property
η	[0.0002331; 0.0079591]	Pa×s	[237.17; 477.85]
η	0.0079591	Pa×s	237.17	Joback Calculated Property
η	0.0028869	Pa×s	277.28	Joback Calculated Property
η	0.0013531	Pa×s	317.40	Joback Calculated Property
η	0.0007518	Pa×s	357.51	Joback Calculated Property
η	0.0004703	Pa×s	397.62	Joback Calculated Property
η	0.0003206	Pa×s	437.74	Joback Calculated Property
η	0.0002331	Pa×s	477.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-chloro, 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.
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