Chemical Properties of Chloromethyl undecanoate (CAS 77877-96-4)

InChI

InChI=1S/C12H23ClO2/c1-2-3-4-5-6-7-8-9-10-12(14)15-11-13/h2-11H2,1H3

InChI Key

BDZBWJLRACXOET-UHFFFAOYSA-N

Formula

C12H23ClO2

SMILES

CCCCCCCCCCC(=O)OCCl

Molecular Weight¹

234.76

CAS

77877-96-4

Other Names

• Undecanoic 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	0.7253		Relay (1.0) Calculated Property
ΔfH°gas	-647.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.40	kJ/mol	Joback Calculated Property
ΔvapH°	74.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	eV	Relay (1.0) Calculated Property
log10WS	-4.98		Relay (1.0) Calculated Property
logPoct/wat	4.257		Crippen Calculated Property
McVol	199.620	ml/mol	McGowan Calculated Property
Pc	1733.22	kPa	Joback Calculated Property
Inp	[1581.00; 1592.00]
Inp	1581.00		NIST
Inp	1581.00		NIST
Inp	1585.00		NIST
Inp	1592.00		NIST
Inp	1581.00		NIST
I	[1990.00; 2008.00]
I	1990.00		NIST
I	1996.00		NIST
I	2008.00		NIST
I	1990.00		NIST
Tboil	542.15	K	Relay (1.0) Calculated Property
Tc	730.56	K	Relay (1.0) Calculated Property
Tfus	264.37	K	Relay (1.0) Calculated Property
Vc	0.763	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	[490.00; 571.99]	J/mol×K	[569.81; 741.89]
Cp,gas	490.00	J/mol×K	569.81	Joback Calculated Property
Cp,gas	505.29	J/mol×K	598.49	Joback Calculated Property
Cp,gas	519.92	J/mol×K	627.17	Joback Calculated Property
Cp,gas	533.89	J/mol×K	655.85	Joback Calculated Property
Cp,gas	547.22	J/mol×K	684.53	Joback Calculated Property
Cp,gas	559.91	J/mol×K	713.21	Joback Calculated Property
Cp,gas	571.99	J/mol×K	741.89	Joback Calculated Property
η	[0.0001633; 0.0040894]	Pa×s	[297.25; 569.81]
η	0.0040894	Pa×s	297.25	Joback Calculated Property
η	0.0016750	Pa×s	342.68	Joback Calculated Property
η	0.0008455	Pa×s	388.10	Joback Calculated Property
η	0.0004926	Pa×s	433.53	Joback Calculated Property
η	0.0003179	Pa×s	478.96	Joback Calculated Property
η	0.0002214	Pa×s	524.38	Joback Calculated Property
η	0.0001633	Pa×s	569.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Chloromethyl undecanoate.

Sources

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

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