Chemical Properties of Chloromethyl octanoate (CAS 61413-70-5)

InChI

InChI=1S/C9H17ClO2/c1-2-3-4-5-6-7-9(11)12-8-10/h2-8H2,1H3

InChI Key

JRCUJOMLYAQHDP-UHFFFAOYSA-N

Formula

C9H17ClO2

SMILES

CCCCCCCC(=O)OCCl

Molecular Weight¹

192.68

CAS

61413-70-5

Other Names

• Octanoic acid, chloromethyl ester

• 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	0.6151		Relay (1.0) Calculated Property
ΔfH°gas	-583.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.63	kJ/mol	Joback Calculated Property
ΔvapH°	60.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.95	eV	Relay (1.0) Calculated Property
log10WS	-3.68		Relay (1.0) Calculated Property
logPoct/wat	3.086		Crippen Calculated Property
McVol	157.350	ml/mol	McGowan Calculated Property
Pc	2237.64	kPa	Joback Calculated Property
Inp	[1263.00; 1286.00]
Inp	1278.00		NIST
Inp	1263.00		NIST
Inp	1286.00		NIST
I	[1684.00; 1719.00]
I	1684.00		NIST
I	1700.00		NIST
I	1719.00		NIST
I	1684.00		NIST
Tboil	496.74	K	Relay (1.0) Calculated Property
Tc	686.85	K	Relay (1.0) Calculated Property
Tfus	235.59	K	Relay (1.0) Calculated Property
Vc	0.596	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	[226.15; 500.03]	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			3.30070e+01
Coefficient B			8.10820e-01
Coefficient C			-3.91600e-04
Coefficient D			4.78000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	226.15	J/mol×K	273.00	Calculated Property
Cp,gas	272.96	J/mol×K	353.78	Calculated Property
Cp,gas	315.33	J/mol×K	434.56	Calculated Property
Cp,gas	353.39	J/mol×K	515.33	Calculated Property
Cp,gas	387.32	J/mol×K	596.11	Calculated Property
Cp,gas	417.24	J/mol×K	676.89	Calculated Property
Cp,gas	443.33	J/mol×K	757.67	Calculated Property
Cp,gas	465.72	J/mol×K	838.44	Calculated Property
Cp,gas	484.57	J/mol×K	919.22	Calculated Property
Cp,gas	500.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0049516; 0.0002724]	Pa×s	[263.44; 474.21]	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			-1.18329e+01
Coefficient B			1.71892e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			263.44
Temperature range, max.			474.21
η	0.0049516	Pa×s	263.44	Calculated Property
η	0.0029068	Pa×s	286.86	Calculated Property
η	0.0018492	Pa×s	310.28	Calculated Property
η	0.0012535	Pa×s	333.70	Calculated Property
η	0.0008942	Pa×s	357.11	Calculated Property
η	0.0006649	Pa×s	380.53	Calculated Property
η	0.0005117	Pa×s	403.95	Calculated Property
η	0.0004053	Pa×s	427.37	Calculated Property
η	0.0003289	Pa×s	450.79	Calculated Property
η	0.0002724	Pa×s	474.21	Calculated Property

Similar Compounds

Find more compounds similar to Chloromethyl octanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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