Chemical Properties of 3-Methyl-3-buten-1-ol, acetate (CAS 5205-07-2)

InChI

InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3

InChI Key

OCUAPVNNQFAQSM-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

C=C(C)CCOC(C)=O

Molecular Weight¹

128.17

CAS

5205-07-2

Other Names

• 1-Acetoxy-3-methyl-3-butene
• 3-Buten-1-ol, 3-methyl-, 1-acetate
• 3-Buten-1-ol, 3-methyl-, acetate
• 3-Methyl-3-buten- 1-yl acetate
• 3-Methyl-3-butenyl acetate
• 3-methylbut-3-en-1-yl acetate
• 3-methylbut-3-enyl acetate
• Acetic acid, 3-methylbut-3-enyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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	0.4226		Relay (1.0) Calculated Property
ΔfG°	-223.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-404.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.67	kJ/mol	Joback Calculated Property
ΔvapH°	50.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-1.42		Relay (1.0) Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	2960.12	kPa	Joback Calculated Property
Inp	[856.00; 888.00]
Inp	872.00		NIST
Inp	856.00		NIST
Inp	878.00		NIST
Inp	883.30		NIST
Inp	881.00		NIST
Inp	879.00		NIST
Inp	888.00		NIST
Inp	871.00		NIST
Inp	885.00		NIST
Inp	861.00		NIST
Inp	881.00		NIST
Inp	862.00		NIST
Inp	864.00		NIST
Inp	885.00		NIST
Inp	883.30		NIST
I	[1180.00; 1190.00]
I	1182.00		NIST
I	1190.00		NIST
I	1180.00		NIST
Tboil	415.38	K	Relay (1.0) Calculated Property
Tc	599.98	K	Relay (1.0) Calculated Property
Tfus	194.25	K	Relay (1.0) Calculated Property
Vc	0.419	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[160.66; 359.79]	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			1.92520e+01
Coefficient B			5.93940e-01
Coefficient C			-2.87600e-04
Coefficient D			3.42000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.66	J/mol×K	273.00	Calculated Property
Cp,gas	194.89	J/mol×K	353.78	Calculated Property
Cp,gas	225.85	J/mol×K	434.56	Calculated Property
Cp,gas	253.63	J/mol×K	515.33	Calculated Property
Cp,gas	278.35	J/mol×K	596.11	Calculated Property
Cp,gas	300.12	J/mol×K	676.89	Calculated Property
Cp,gas	319.04	J/mol×K	757.67	Calculated Property
Cp,gas	335.22	J/mol×K	838.44	Calculated Property
Cp,gas	348.77	J/mol×K	919.22	Calculated Property
Cp,gas	359.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-3-buten-1-ol, acetate.

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.
These property values are available through the Cheméo API. A free account gives you an access key.