Chemical Properties of 2-Heptanol, acetate (CAS 5921-82-4)

InChI

InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3

InChI Key

VJYWBLDDQZIGJI-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCC(C)OC(C)=O

Molecular Weight¹

158.24

CAS

5921-82-4

Other Names

• 1-Methylhexyl acetate
• 2-Heptyl acetate
• Acetic acid, hept-2-yl ester

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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	0.5238		Relay (1.0) Calculated Property
ΔfG°	-287.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-580.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	55.69	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-2.57		Relay (1.0) Calculated Property
logPoct/wat	2.518		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2336.03	kPa	Joback Calculated Property
Inp	[1019.00; 1054.00]
Inp	1034.00		NIST
Inp	1034.00		NIST
Inp	1054.00		NIST
Inp	1035.00		NIST
Inp	1022.00		NIST
Inp	1043.00		NIST
Inp	1022.00		NIST
Inp	1046.00		NIST
Inp	1019.00		NIST
Inp	1022.00		NIST
Inp	1047.00		NIST
Inp	1021.00		NIST
Inp	1023.00		NIST
Inp	1021.00		NIST
Inp	1024.00		NIST
Inp	1035.00		NIST
Inp	1054.00		NIST
Ip	[1250.00; 1266.00]
Ip	1255.00		NIST
Ip	1250.00		NIST
Ip	1255.00		NIST
Ip	1266.00		NIST
Ip	1255.00		NIST
Ip	1266.00		NIST
Tboil	433.05	K	Relay (1.0) Calculated Property
Tc	618.24	K	Relay (1.0) Calculated Property
Tfus	213.22	K	Relay (1.0) Calculated Property
Vc	0.554	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.43; 492.29]	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			1.84340e+01
Coefficient B			8.09960e-01
Coefficient C			-3.74400e-04
Coefficient D			3.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.43	J/mol×K	273.00	Calculated Property
Cp,gas	259.82	J/mol×K	353.78	Calculated Property
Cp,gas	302.85	J/mol×K	434.56	Calculated Property
Cp,gas	341.65	J/mol×K	515.33	Calculated Property
Cp,gas	376.33	J/mol×K	596.11	Calculated Property
Cp,gas	407.02	J/mol×K	676.89	Calculated Property
Cp,gas	433.84	J/mol×K	757.67	Calculated Property
Cp,gas	456.92	J/mol×K	838.44	Calculated Property
Cp,gas	476.36	J/mol×K	919.22	Calculated Property
Cp,gas	492.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0099060; 0.0002443]	Pa×s	[218.52; 446.25]	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			-1.18699e+01
Coefficient B			1.58542e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			218.52
Temperature range, max.			446.25
η	0.0099060	Pa×s	218.52	Calculated Property
η	0.0046656	Pa×s	243.82	Calculated Property
η	0.0025316	Pa×s	269.13	Calculated Property
η	0.0015259	Pa×s	294.43	Calculated Property
η	0.0009965	Pa×s	319.73	Calculated Property
η	0.0006927	Pa×s	345.04	Calculated Property
η	0.0005060	Pa×s	370.34	Calculated Property
η	0.0003848	Pa×s	395.64	Calculated Property
η	0.0003025	Pa×s	420.95	Calculated Property
η	0.0002443	Pa×s	446.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[344.44; 483.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53108e+01
Coefficient B			-4.15613e+03
Coefficient C			-6.77930e+01
Temperature range, min.			344.44
Temperature range, max.			483.43
Pvap	1.33	kPa	344.44	Calculated Property
Pvap	2.95	kPa	359.88	Calculated Property
Pvap	6.03	kPa	375.33	Calculated Property
Pvap	11.50	kPa	390.77	Calculated Property
Pvap	20.69	kPa	406.21	Calculated Property
Pvap	35.37	kPa	421.66	Calculated Property
Pvap	57.80	kPa	437.10	Calculated Property
Pvap	90.80	kPa	452.54	Calculated Property
Pvap	137.76	kPa	467.99	Calculated Property
Pvap	202.63	kPa	483.43	Calculated Property

Similar Compounds

Find more compounds similar to 2-Heptanol, acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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