Chemical Properties of Allyl isovalerate (CAS 2835-39-4)

InChI

InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3

InChI Key

HOMAGVUCNZNWBC-UHFFFAOYSA-N

Formula

C8H14O2

SMILES

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

Molecular Weight¹

142.20

CAS

2835-39-4

Other Names

• 2-Propenyl 3-methylbutanoate
• 2-Propenyl isovalerate
• 3-Methylbutanoic acid, 2-propenyl ester
• 3-Methylbutyric acid, allyl ester
• Allyl 3-methylbutyrate
• Allyl isopentanoate
• Allyl isovalerianate
• Butanoic acid, 3-methyl-, 2-propen-1-yl ester
• Butanoic acid, 3-methyl-, 2-propenyl ester
• Butyric acid, 3-methyl-, allyl ester
• FEMA No. 2045
• Isovaleric acid, allyl ester
• NCI-C54717
• NSC 18606

• 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).
• P_vap : Vapor 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-417.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.04	kJ/mol	Joback Calculated Property
ΔvapH°	45.49	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-1.91		Relay (1.0) Calculated Property
logPoct/wat	1.762		Crippen Calculated Property
McVol	126.720	ml/mol	McGowan Calculated Property
Inp	[915.00; 920.00]
Inp	915.00		NIST
Inp	920.00		NIST
Inp	915.00		NIST
Inp	920.00		NIST
Inp	915.00		NIST
I	[1190.00; 1190.00]
I	1190.00		NIST
I	1190.00		NIST
Tboil	391.69	K	Relay (1.0) Calculated Property
Tc	612.51	K	Relay (1.0) Calculated Property
Tfus	184.37	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.41; 412.19]	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			1.63520e+01
Coefficient B			6.94940e-01
Coefficient C			-3.42900e-04
Coefficient D			4.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.41	J/mol×K	273.00	Calculated Property
Cp,gas	221.23	J/mol×K	353.78	Calculated Property
Cp,gas	257.18	J/mol×K	434.56	Calculated Property
Cp,gas	289.41	J/mol×K	515.33	Calculated Property
Cp,gas	318.04	J/mol×K	596.11	Calculated Property
Cp,gas	343.22	J/mol×K	676.89	Calculated Property
Cp,gas	365.09	J/mol×K	757.67	Calculated Property
Cp,gas	383.78	J/mol×K	838.44	Calculated Property
Cp,gas	399.44	J/mol×K	919.22	Calculated Property
Cp,gas	412.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0090882; 0.0002401]	Pa×s	[205.49; 431.34]	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			-1.16408e+01
Coefficient B			1.42610e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			205.49
Temperature range, max.			431.34
η	0.0090882	Pa×s	205.49	Calculated Property
η	0.0042704	Pa×s	230.58	Calculated Property
η	0.0023273	Pa×s	255.68	Calculated Property
η	0.0014137	Pa×s	280.77	Calculated Property
η	0.0009319	Pa×s	305.87	Calculated Property
η	0.0006544	Pa×s	330.96	Calculated Property
η	0.0004830	Pa×s	356.05	Calculated Property
η	0.0003710	Pa×s	381.15	Calculated Property
η	0.0002945	Pa×s	406.24	Calculated Property
η	0.0002401	Pa×s	431.34	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[390.00; 538.49]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57003e+01
Coefficient B			-4.73278e+03
Coefficient C			-8.29300e+01
Temperature range, min.			390.00
Temperature range, max.			538.49
Pvap	1.33	kPa	390.00	Calculated Property
Pvap	2.93	kPa	406.50	Calculated Property
Pvap	5.95	kPa	423.00	Calculated Property
Pvap	11.33	kPa	439.50	Calculated Property
Pvap	20.37	kPa	456.00	Calculated Property
Pvap	34.86	kPa	472.49	Calculated Property
Pvap	57.11	kPa	488.99	Calculated Property
Pvap	90.03	kPa	505.49	Calculated Property
Pvap	137.14	kPa	521.99	Calculated Property
Pvap	202.63	kPa	538.49	Calculated Property

Similar Compounds

Find more compounds similar to Allyl isovalerate.

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
• The Yaws Handbook of Vapor Pressure

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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