Chemical Properties of Carbamic acid, methyl ester (CAS 598-55-0)

InChI

InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)

InChI Key

GTCAXTIRRLKXRU-UHFFFAOYSA-N

Formula

C2H5NO2

SMILES

COC(N)=O

Molecular Weight¹

75.07

CAS

598-55-0

Other Names

• Methylester kyseliny karbaminove
• Methylkarbamat
• Methylurethan
• Methylurethane
• NCI-C55594
• Urethylane
• methyl carbamate
• o-methyl carbamate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.4998		Relay (1.0) Calculated Property
ΔfH°gas	-425.30	kJ/mol	NIST
ΔfH°liquid	-472.70	kJ/mol	NIST
ΔfusH°	10.50	kJ/mol	Joback Calculated Property
ΔvapH°	[47.30; 47.30]	kJ/mol
ΔvapH°	47.30 ± 1.70	kJ/mol	NIST
ΔvapH°	47.30 ± 1.70	kJ/mol	NIST
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	0.97		Aq. Solubility Prediction
logPoct/wat	-0.288		Crippen Calculated Property
McVol	56.460	ml/mol	McGowan Calculated Property
Pc	5503.26	kPa	Joback Calculated Property
Tboil	450.20	K	NIST
Tc	585.01	K	Relay (1.0) Calculated Property
Tfus	[327.65; 328.60]	K
Tfus	327.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	327.65	K	Aq. Solubility Prediction
Tfus	328.60 ± 0.50	K	NIST
Tfus	328.60 ± 0.50	K	NIST
Vc	0.215	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[16.70; 16.70]	kJ/mol	[328.60; 328.60]
ΔfusH	16.70	kJ/mol	328.60	NIST
ΔfusH	16.70	kJ/mol	328.60	NIST
ΔfusH	16.70	kJ/mol	328.60	NIST
ΔfusH	16.70	kJ/mol	328.60	NIST
ΔsubH	74.50 ± 0.80	kJ/mol	296.00	NIST
ΔvapH	[45.70; 73.60]	kJ/mol	[298.15; 360.50]
ΔvapH	73.60	kJ/mol	298.15	The enthalpies of formation of alkyl carbamates: Experimental and computational redetermination
ΔvapH	45.70	kJ/mol	360.50	NIST
Pvap	[1.31; 13.99]	kPa	[341.45; 393.75]
Pvap	1.31	kPa	341.45	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	1.91	kPa	350.90	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	2.50	kPa	356.06	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	3.55	kPa	360.75	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	4.19	kPa	364.43	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	4.48	kPa	367.00	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	5.42	kPa	371.70	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	6.23	kPa	373.85	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	7.14	kPa	377.23	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	9.83	kPa	384.90	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	10.96	kPa	387.17	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	12.39	kPa	390.50	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
Pvap	13.99	kPa	393.75	Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
ΔfusS	[51.00; 51.00]	J/mol×K	[328.60; 328.60]
ΔfusS	51.00	J/mol×K	328.60	NIST
ΔfusS	51.00	J/mol×K	328.60	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[84.62; 166.59]	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			3.29700e+01
Coefficient B			2.00920e-01
Coefficient C			-3.38000e-05
Coefficient D			-3.35000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	84.62	J/mol×K	273.00	Calculated Property
Cp,gas	98.34	J/mol×K	353.78	Calculated Property
Cp,gas	111.15	J/mol×K	434.56	Calculated Property
Cp,gas	122.95	J/mol×K	515.33	Calculated Property
Cp,gas	133.63	J/mol×K	596.11	Calculated Property
Cp,gas	143.09	J/mol×K	676.89	Calculated Property
Cp,gas	151.23	J/mol×K	757.67	Calculated Property
Cp,gas	157.92	J/mol×K	838.44	Calculated Property
Cp,gas	163.08	J/mol×K	919.22	Calculated Property
Cp,gas	166.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Carbamic acid, methyl ester.

Mixtures

• Carbamic acid, phenyl-, methyl ester + Carbamic acid, methyl ester

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• The enthalpies of formation of alkyl carbamates: Experimental and computational redetermination
• Determination and Modeling of Isobaric Vapor Liquid Equilibria for the Methylcarbamate + Methyl-N-phenyl Carbamate System at Different Pressures
• Joback Method
• Aqueous Solubility Prediction 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.