Chemical Properties of Chloromethyl heptanoate (CAS 76068-79-6)

InChI

InChI=1S/C8H15ClO2/c1-2-3-4-5-6-8(10)11-7-9/h2-7H2,1H3

InChI Key

JUBQFNSRJOLWED-UHFFFAOYSA-N

Formula

C8H15ClO2

SMILES

CCCCCCC(=O)OCCl

Molecular Weight¹

178.66

CAS

76068-79-6

Other Names

• Heptanoic 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	0.5749		Relay (1.0) Calculated Property
ΔfH°gas	-563.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.04	kJ/mol	Joback Calculated Property
ΔvapH°	56.63	kJ/mol	Relay (1.0) Calculated Property
IE	10.05	eV	Relay (1.0) Calculated Property
log10WS	-3.16		Relay (1.0) Calculated Property
logPoct/wat	2.696		Crippen Calculated Property
McVol	143.260	ml/mol	McGowan Calculated Property
Pc	2455.60	kPa	Joback Calculated Property
Inp	[1164.00; 1197.00]
Inp	1197.00		NIST
Inp	1195.00		NIST
Inp	1164.00		NIST
Inp	1181.00		NIST
I	[1565.00; 1609.00]
I	1565.00		NIST
I	1582.00		NIST
I	1603.00		NIST
I	1609.00		NIST
I	1565.00		NIST
Tboil	478.96	K	Relay (1.0) Calculated Property
Tc	669.80	K	Relay (1.0) Calculated Property
Tfus	224.77	K	Relay (1.0) Calculated Property
Vc	0.540	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	[303.08; 368.56]	J/mol×K	[478.29; 656.13]
Cp,gas	303.08	J/mol×K	478.29	Joback Calculated Property
Cp,gas	315.21	J/mol×K	507.93	Joback Calculated Property
Cp,gas	326.85	J/mol×K	537.57	Joback Calculated Property
Cp,gas	338.00	J/mol×K	567.21	Joback Calculated Property
Cp,gas	348.67	J/mol×K	596.85	Joback Calculated Property
Cp,gas	358.85	J/mol×K	626.49	Joback Calculated Property
Cp,gas	368.56	J/mol×K	656.13	Joback Calculated Property
η	[0.0002454; 0.0051621]	Pa×s	[252.17; 478.29]
η	0.0051621	Pa×s	252.17	Joback Calculated Property
η	0.0022336	Pa×s	289.86	Joback Calculated Property
η	0.0011720	Pa×s	327.54	Joback Calculated Property
η	0.0007025	Pa×s	365.23	Joback Calculated Property
η	0.0004634	Pa×s	402.92	Joback Calculated Property
η	0.0003282	Pa×s	440.60	Joback Calculated Property
η	0.0002454	Pa×s	478.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Chloromethyl heptanoate.

Sources

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

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