Chemical Properties of n-Propyl chloroformate (CAS 109-61-5)

InChI

InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3

InChI Key

QQKDTTWZXHEGAQ-UHFFFAOYSA-N

Formula

C4H7ClO2

SMILES

CCCOC(=O)Cl

Molecular Weight¹

122.55

CAS

109-61-5

Other Names

• Carbonochloridic acid, propyl ester
• Formic acid, chloro-, propyl ester
• Propyl chlorocarbonate
• Propyl chloroformate
• chloroformic acid propylester
• UN 2740

• 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_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	0.4027		Relay (1.0) Calculated Property
ΔfH°gas	-452.91	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-533.40 ± 0.76	kJ/mol	NIST
ΔfusH°	14.68	kJ/mol	Joback Calculated Property
ΔvapH°	[40.70; 40.70]	kJ/mol
ΔvapH°	40.70 ± 0.40	kJ/mol	NIST
ΔvapH°	40.70 ± 0.40	kJ/mol	NIST
IE	10.88	eV	Relay (1.0) Calculated Property
log10WS	-1.86		Relay (1.0) Calculated Property
logPoct/wat	1.772		Crippen Calculated Property
McVol	86.900	ml/mol	McGowan Calculated Property
Pc	3745.38	kPa	Joback Calculated Property
Inp	[724.00; 724.00]
Inp	724.00		NIST
Inp	724.00		NIST
Tboil	[378.70; 388.40]	K
Tboil	378.70	K	NIST
Tboil	388.40	K	NIST
Tboil	387.35 ± 0.40	K	NIST
Tboil	387.35 ± 0.40	K	NIST
Tc	531.13	K	Relay (1.0) Calculated Property
Tfus	158.88	K	Relay (1.0) Calculated Property
Vc	0.330	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	[148.87; 187.96]	J/mol×K	[386.77; 570.10]
Cp,gas	148.87	J/mol×K	386.77	Joback Calculated Property
Cp,gas	156.02	J/mol×K	417.33	Joback Calculated Property
Cp,gas	162.92	J/mol×K	447.88	Joback Calculated Property
Cp,gas	169.56	J/mol×K	478.44	Joback Calculated Property
Cp,gas	175.95	J/mol×K	508.99	Joback Calculated Property
Cp,gas	182.09	J/mol×K	539.55	Joback Calculated Property
Cp,gas	187.96	J/mol×K	570.10	Joback Calculated Property
η	[0.0003148; 0.0051770]	Pa×s	[207.09; 386.77]
η	0.0051770	Pa×s	207.09	Joback Calculated Property
η	0.0024177	Pa×s	237.04	Joback Calculated Property
η	0.0013393	Pa×s	266.98	Joback Calculated Property
η	0.0008359	Pa×s	296.93	Joback Calculated Property
η	0.0005687	Pa×s	326.88	Joback Calculated Property
η	0.0004128	Pa×s	356.82	Joback Calculated Property
η	0.0003148	Pa×s	386.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to n-Propyl chloroformate.

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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