Chemical Properties of 1-Butanol, 3-chloro, acetate (CAS 2203-36-3)

InChI

InChI=1S/C6H11ClO2/c1-5(7)3-4-9-6(2)8/h5H,3-4H2,1-2H3

InChI Key

UDSOIUSFQZZUPF-UHFFFAOYSA-N

Formula

C6H11ClO2

SMILES

CC(=O)OCCC(C)Cl

Molecular Weight¹

150.60

CAS

2203-36-3

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.4397		Relay (1.0) Calculated Property
ΔfG°	-325.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-528.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.34	kJ/mol	Joback Calculated Property
ΔvapH°	52.77	kJ/mol	Relay (1.0) Calculated Property
IE	10.05	eV	Relay (1.0) Calculated Property
log10WS	-1.33		Relay (1.0) Calculated Property
logPoct/wat	1.567		Crippen Calculated Property
McVol	115.080	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Inp	[949.00; 981.00]
Inp	961.00		NIST
Inp	972.00		NIST
Inp	961.00		NIST
Inp	949.00		NIST
Inp	981.00		NIST
Inp	961.00		NIST
Inp	949.00		NIST
Inp	972.00		NIST
Inp	981.00		NIST
I	[1422.00; 1432.00]
I	1422.00		NIST
I	1427.00		NIST
I	1424.00		NIST
I	1432.00		NIST
I	1422.00		NIST
Tboil	444.86	K	Relay (1.0) Calculated Property
Tc	627.62	K	Relay (1.0) Calculated Property
Tfus	214.33	K	Relay (1.0) Calculated Property
Vc	0.424	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.19; 345.79]	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			3.40520e+01
Coefficient B			5.31740e-01
Coefficient C			-2.31600e-04
Coefficient D			1.16000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.19	J/mol×K	273.00	Calculated Property
Cp,gas	193.70	J/mol×K	353.78	Calculated Property
Cp,gas	222.34	J/mol×K	434.56	Calculated Property
Cp,gas	248.16	J/mol×K	515.33	Calculated Property
Cp,gas	271.19	J/mol×K	596.11	Calculated Property
Cp,gas	291.46	J/mol×K	676.89	Calculated Property
Cp,gas	309.03	J/mol×K	757.67	Calculated Property
Cp,gas	323.91	J/mol×K	838.44	Calculated Property
Cp,gas	336.15	J/mol×K	919.22	Calculated Property
Cp,gas	345.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0086734; 0.0002737]	Pa×s	[214.63; 431.98]	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			-1.16163e+01
Coefficient B			1.47426e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			214.63
Temperature range, max.			431.98
η	0.0086734	Pa×s	214.63	Calculated Property
η	0.0043300	Pa×s	238.78	Calculated Property
η	0.0024559	Pa×s	262.93	Calculated Property
η	0.0015323	Pa×s	287.08	Calculated Property
η	0.0010287	Pa×s	311.23	Calculated Property
η	0.0007314	Pa×s	335.38	Calculated Property
η	0.0005444	Pa×s	359.53	Calculated Property
η	0.0004206	Pa×s	383.68	Calculated Property
η	0.0003350	Pa×s	407.83	Calculated Property
η	0.0002737	Pa×s	431.98	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanol, 3-chloro, acetate.

Sources

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

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