Chemical Properties of Acetic acid,3-chlorophenyl ester (CAS 13031-39-5)

InChI

InChI=1S/C8H7ClO2/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3

InChI Key

GQTKYLQYHPTULY-UHFFFAOYSA-N

Formula

C8H7ClO2

SMILES

CC(=O)Oc1cccc(Cl)c1

Molecular Weight¹

170.59

CAS

13031-39-5

Other Names

• 3-Chlorophenol, acetate
• 3-Chlorophenyl acetate
• 1-acetoxy-3-chlorobenzene

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-327.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.69	kJ/mol	Joback Calculated Property
ΔvapH°	61.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.80 ± 0.20	eV	NIST
log10WS	-2.55		Relay (1.0) Calculated Property
logPoct/wat	2.265		Crippen Calculated Property
McVol	119.500	ml/mol	McGowan Calculated Property
Inp	[1198.00; 1234.00]
Inp	1198.00		NIST
Inp	1219.00		NIST
Inp	1198.00		NIST
Inp	1219.00		NIST
Inp	1228.00		NIST
Inp	1234.00		NIST
Inp	1200.00		NIST
I	[1848.00; 1848.00]
I	1848.00		NIST
I	1848.00		NIST
Tboil	494.39	K	Relay (1.0) Calculated Property
Tfus	264.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[235.24; 290.07]	J/mol×K	[509.95; 733.29]
Cp,gas	235.24	J/mol×K	509.95	Joback Calculated Property
Cp,gas	246.01	J/mol×K	547.17	Joback Calculated Property
Cp,gas	256.12	J/mol×K	584.40	Joback Calculated Property
Cp,gas	265.56	J/mol×K	621.62	Joback Calculated Property
Cp,gas	274.37	J/mol×K	658.85	Joback Calculated Property
Cp,gas	282.53	J/mol×K	696.07	Joback Calculated Property
Cp,gas	290.07	J/mol×K	733.29	Joback Calculated Property
η	[0.0002261; 0.0024158]	Pa×s	[291.11; 509.95]
η	0.0024158	Pa×s	291.11	Joback Calculated Property
η	0.0013066	Pa×s	327.58	Joback Calculated Property
η	0.0007993	Pa×s	364.06	Joback Calculated Property
η	0.0005347	Pa×s	400.53	Joback Calculated Property
η	0.0003826	Pa×s	437.00	Joback Calculated Property
η	0.0002882	Pa×s	473.48	Joback Calculated Property
η	0.0002261	Pa×s	509.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid,3-chlorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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