Chemical Properties of Butanoic acid, 4-chloro, 2-methylpropyl ester (CAS 62108-77-4)

InChI

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

InChI Key

SCGPMSHTSLUKNG-UHFFFAOYSA-N

Formula

C8H15ClO2

SMILES

CC(C)COC(=O)CCCCl

Molecular Weight¹

178.66

CAS

62108-77-4

Other Names

• Isobutyl 4-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.
• 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	0.5530		Relay (1.0) Calculated Property
ΔcH°liquid	-4684.80 ± 8.40	kJ/mol	NIST
ΔfH°gas	-576.60 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-630.50 ± 8.40	kJ/mol	NIST
ΔfusH°	21.52	kJ/mol	Joback Calculated Property
ΔvapH°	54.00 ± 4.20	kJ/mol	NIST
IE	10.13	eV	Relay (1.0) Calculated Property
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	2.205		Crippen Calculated Property
McVol	143.260	ml/mol	McGowan Calculated Property
Pc	2475.19	kPa	Joback Calculated Property
Inp	[1148.00; 1173.00]
Inp	1153.00		NIST
Inp	1148.00		NIST
Inp	1173.00		NIST
Inp	1163.00		NIST
Inp	1158.00		NIST
I	[1572.00; 1601.00]
I	1584.00		NIST
I	1601.00		NIST
I	1572.00		NIST
I	1575.00		NIST
Tboil	473.57	K	Relay (1.0) Calculated Property
Tc	664.15	K	Relay (1.0) Calculated Property
Tfus	207.55	K	Relay (1.0) Calculated Property
Vc	0.530	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.62; 448.97]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.22340e+01
Coefficient B			7.21740e-01
Coefficient C			-3.40400e-04
Coefficient D			3.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	204.62	J/mol×K	273.00	Calculated Property
Cp,gas	246.53	J/mol×K	353.78	Calculated Property
Cp,gas	284.49	J/mol×K	434.56	Calculated Property
Cp,gas	318.62	J/mol×K	515.33	Calculated Property
Cp,gas	349.01	J/mol×K	596.11	Calculated Property
Cp,gas	375.79	J/mol×K	676.89	Calculated Property
Cp,gas	399.06	J/mol×K	757.67	Calculated Property
Cp,gas	418.94	J/mol×K	838.44	Calculated Property
Cp,gas	435.54	J/mol×K	919.22	Calculated Property
Cp,gas	448.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0079591; 0.0002633]	Pa×s	[237.17; 461.64]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.18435e+01
Coefficient B			1.66258e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			237.17
Temperature range, max.			461.64
η	0.0079591	Pa×s	237.17	Calculated Property
η	0.0040847	Pa×s	262.11	Calculated Property
η	0.0023540	Pa×s	287.05	Calculated Property
η	0.0014816	Pa×s	311.99	Calculated Property
η	0.0009986	Pa×s	336.94	Calculated Property
η	0.0007107	Pa×s	361.88	Calculated Property
η	0.0005285	Pa×s	386.82	Calculated Property
η	0.0004074	Pa×s	411.76	Calculated Property
η	0.0003235	Pa×s	436.70	Calculated Property
η	0.0002633	Pa×s	461.64	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 4-chloro, 2-methylpropyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.