Chemical Properties of Methyl tiglate (CAS 6622-76-0)

InChI

InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+

InChI Key

YYJWBYNQJLBIGS-SNAWJCMRSA-N

Formula

C6H10O2

SMILES

CC=C(C)C(=O)OC

Molecular Weight¹

114.14

CAS

6622-76-0

Other Names

• Tiglic acid methyl ester
• 2-Butenoic acid, 2-methyl-, methyl ester, (E)-
• Crotonic acid, 2-methyl-, methyl ester, (E)-
• Methyl (E)-2-methylcrotonate
• Methyl trans-2-methyl-2-butenoate
• 2-Carbomethoxy-2-butene, (E)-
• Methyl «alpha»-methylcrotonate, trans-
• Methyl trans-2-methylcrotonate
• Methyl (2E)-2-methyl-2-butenoate
• 2-Methylcrotonic acid, methyl ester, (E)-
• Methyl (E)-2-methyl-2-butenoate
• trans-2,3-Dimethylacrylic acid, methyl ester
• NSC 55277
• 2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
• 2-Methylerotonic acid (Tiglicacid), methyl ester
• Methyl «alpha»-methylcrotonate
• methyl 2-methylcrotonate

• 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_boilr : Boiling point at reduced pressure (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	0.3676		Relay (1.0) Calculated Property
ΔfG°	-162.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-367.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.97	kJ/mol	Joback Calculated Property
ΔvapH°	43.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-1.36		Relay (1.0) Calculated Property
logPoct/wat	1.126		Crippen Calculated Property
McVol	98.540	ml/mol	McGowan Calculated Property
Pc	3497.14	kPa	Joback Calculated Property
Inp	[850.00; 875.70]
Inp	855.00		NIST
Inp	875.70		NIST
Inp	868.00		NIST
Inp	860.00		NIST
Inp	863.00		NIST
Inp	850.00		NIST
I	[1188.00; 1195.00]
I	1190.00		NIST
I	1190.00		NIST
I	1195.00		NIST
I	1188.00		NIST
Tboil	400.41	K	Relay (1.0) Calculated Property
Tc	590.05	K	Relay (1.0) Calculated Property
Tfus	235.76	K	Relay (1.0) Calculated Property
Vc	0.355	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.26; 236.31]	J/mol×K	[417.01; 607.33]
Cp,gas	184.26	J/mol×K	417.01	Joback Calculated Property
Cp,gas	193.90	J/mol×K	448.73	Joback Calculated Property
Cp,gas	203.14	J/mol×K	480.45	Joback Calculated Property
Cp,gas	212.00	J/mol×K	512.17	Joback Calculated Property
Cp,gas	220.47	J/mol×K	543.89	Joback Calculated Property
Cp,gas	228.57	J/mol×K	575.61	Joback Calculated Property
Cp,gas	236.31	J/mol×K	607.33	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Methyl tiglate.

Sources

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

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